Heterostructure performance analysis method

Abstract

The embodiment of the invention relates to a performance analysis method of a heterostructure, and relates to the technical field of performance analysis of materials, and the method comprises the steps: constructing an original virtual structure model corresponding to the heterostructure according to an original structure model and a target lattice constant, and determining a target interlayer spacing of the heterostructure based on the original virtual structure model; adjusting the original virtual structure model based on the target interlayer spacing to obtain a target virtual structure model, and determining a first performance parameter of the heterostructure in a physical performance dimension and a second performance parameter of the heterostructure in a chemical performance dimension according to the target virtual structure model; and analyzing the physical performance of the heterostructure according to the first performance parameter of the heterostructure on the physical performance dimension, and analyzing the chemical performance of the heterostructure according to the second performance parameter of the heterostructure on the chemical performance dimension. The accuracy of the performance analysis result is improved.

Description

Technical Field

[0001] The embodiments of the present disclosure relate to the technical field of material performance analysis, and in particular, to a method for performance analysis of heterogeneous structures. Background Art

[0002] Existing performance analysis methods can only be implemented from a single dimension (such as structural stability or conductive stability), which results in low accuracy of the obtained performance analysis results.

[0003] It should be noted that the information disclosed in the above background technology section is only used to enhance the understanding of the background of the present disclosure, and therefore may include information that does not constitute prior art known to ordinary technicians in this field. Summary of the Invention

[0004] The purpose of the present disclosure is to provide a performance analysis method for heterostructures, thereby overcoming, at least to a certain extent, the problem of low accuracy of performance analysis results caused by limitations and defects of related technologies.

[0005] According to one aspect of the present disclosure, a method for analyzing the performance of a heterostructure is provided, comprising:

[0006] In response to the assignment operation for the lattice constant on the interactive interface, determining the target lattice constant required for constructing the target virtual structure model corresponding to the heterostructure, and calling the original structure model corresponding to the heterostructure;

[0007] constructing an original virtual structure model corresponding to the heterostructure according to the original structure model and the target lattice constant, and determining a target interlayer spacing of the heterostructure based on the original virtual structure model;

[0008] Adjusting the original virtual structure model based on the target interlayer spacing to obtain a target virtual structure model, and determining a first performance parameter of the heterostructure in a physical performance dimension and a second performance parameter in a chemical performance dimension according to the target virtual structure model;

[0009] The physical properties of the heterostructure are analyzed according to a first performance parameter of the heterostructure in a physical property dimension, and the chemical properties of the heterostructure are analyzed according to a second performance parameter of the heterostructure in a chemical property dimension.

[0010] In an exemplary embodiment of the present disclosure, the heterostructure is an APA-graphene / silicene heterostructure; in the APA-graphene / silicene heterostructure, the APA-graphene structure is in the upper layer of the silicene structure; the target lattice constant includes a first lattice constant corresponding to the APA-graphene structure and a second lattice constant corresponding to the silicene structure; the original structure model includes a first original structure model corresponding to the APA-graphene structure and a second original structure model corresponding to the silicene structure.

[0011] In an exemplary embodiment of the present disclosure, constructing an original virtual structure model corresponding to the heterostructure according to the original structure model and the target lattice constant includes:

[0012] Invoking a first original structural model corresponding to the APA-graphene structure, and adjusting the first original structural model based on a first lattice constant to obtain an APA-graphene lattice;

[0013] Invoking a second original structural model corresponding to the silicene structure, and adjusting the second original structural model based on a second lattice constant to obtain a silicene unit cell structure; wherein the second original structural model is a unit cell structure of a silicon crystal;

[0014] The silicene primitive cell structure is redefined to obtain an orthorhombic silicene structure that matches the APA-graphene lattice, and an original virtual structure model corresponding to the heterostructure is generated based on the APA-graphene lattice and the orthorhombic silicene structure.

[0015] In an exemplary embodiment of the present disclosure, determining a target interlayer spacing of the heterostructure based on an original virtual structure model includes:

[0016] Performing a static self-consistent calculation on the original virtual structure model to determine a target plane wave cutoff energy and a target K grid density required for performance analysis of the heterostructure;

[0017] A target interlayer spacing between the APA-graphene lattice and the orthorhombic silicene structure in the heterostructure is determined based on the target plane wave cutoff energy and the target K-grid density.

[0018] In an exemplary embodiment of the present disclosure, determining a first performance parameter of the heterostructure in a physical performance dimension and a second performance parameter in a chemical performance dimension according to the target virtual structure model includes:

[0019] Acquiring pseudopotential parameters of elements included in the APA-graphene structure and the silicene structure in the target virtual structure model, and generating a PBE functional pseudopotential file corresponding to the heterostructure based on the pseudopotential parameters of the elements;

[0020] Determining convergence criterion parameters, optimization step parameters, and lattice optimization parameters required for performance analysis of the heterostructure, and generating an input parameter file based on the convergence criterion parameters, optimization step parameters, lattice optimization parameters, and target plane wave cutoff energy;

[0021] generating a K-point file corresponding to the heterostructure according to a target K-grid density, and generating a unit cell position file corresponding to the heterostructure according to the target virtual structure model;

[0022] Determining a first performance parameter of the heterostructure in a physical performance dimension based on the PBE functional pseudopotential file, the input parameter file, the K-point file, and the unit cell position file; wherein the first performance parameter comprises at least one of a phonon spectrum, molecular dynamics, an elastic constant, and a differential charge density of the heterostructure;

[0023] A second performance parameter of the heterostructure in the chemical performance dimension is determined based on the PBE functional pseudopotential file, the input parameter file, the K-point file, and the unit cell position file; wherein the second performance parameter includes at least one of the energy band of the heterostructure, the adsorption energy of a single Li ion, the migration and diffusion barrier of the Li ion in the heterostructure, the theoretical voltage capacity of the heterostructure, and the open circuit voltage.

[0024] In an exemplary embodiment of the present disclosure, determining a second performance parameter of the heterostructure in a chemical performance dimension according to the PBE functional pseudopotential file, the input parameter file, the K-point file, and the unit cell position file includes:

[0025] Determining the energy band of the heterostructure and the adsorption energy of a single Li ion according to the PBE functional pseudopotential file, the input parameter file, the K-point file, and the unit cell position file;

[0026] Determining the most stable adsorption site in the heterostructure according to the adsorption energy of a single Li ion, and determining the migration and diffusion barrier of the single Li ion in the heterostructure according to the most stable adsorption site;

[0027] The maximum number of Li ions that can be adsorbed in a single heterostructure is determined based on the adsorption energy of a single Li ion, and the theoretical voltage capacity and open circuit voltage of the heterostructure are determined based on the maximum number of Li ions that can be adsorbed in a single heterostructure.

[0028] In an exemplary embodiment of the present disclosure, determining the most stable adsorption site in the heterostructure according to the adsorption energy of a single Li ion includes:

[0029] The adsorption energies of the single Li ions are traversed, the minimum adsorption energy of the single Li ion is extracted from the adsorption energies of the single Li ions, and the adsorption site corresponding to the minimum adsorption energy of the single Li ion is used as the most stable adsorption site in the heterostructure.

[0030] In an exemplary embodiment of the present disclosure, determining the maximum number of Li ions that can be adsorbed in a single heterostructure according to the adsorption energy of a single Li ion includes:

[0031] The number of Li ions to be adsorbed in a single heterostructure is increased sequentially, and the adsorption energy of the added single Li ion at the corresponding adsorption site is calculated;

[0032] When the adsorption energy of any adsorption site is detected to be positive, the number of Li ions currently present in the single heterostructure is taken as the maximum number of Li ions that can be adsorbed in the single heterostructure.

[0033] In an exemplary embodiment of the present disclosure, analyzing the physical performance of the heterostructure according to a first performance parameter of the heterostructure in a physical performance dimension includes:

[0034] If the phonon spectrum of the heterostructure does not include an imaginary frequency, it is determined that the heterostructure has good dynamic stability; and / or

[0035] If the oscillation range of the total molecular energy in the molecular dynamics of the heterostructure is less than a preset range threshold, it is determined that the heterostructure has good thermodynamic stability; and / or

[0036] If the elastic constant of the heterostructure is less than a preset elastic threshold, it is determined that the heterostructure has good mechanical stability; and / or

[0037] If the differential charge density of the heterostructure is less than a preset density threshold, it is determined that the heterostructure has good charge transferability.

[0038] In an exemplary embodiment of the present disclosure, analyzing the chemical properties of the heterostructure according to the second performance parameter of the heterostructure in the chemical property dimension includes:

[0039] If the energy band of the heterostructure can pass through the Fermi level, it is determined that the heterostructure has good electronic conductivity; and / or

[0040] If the adsorption energy of a single Li ion at a certain position in the heterostructure is less than a preset adsorption threshold, it is determined that the position in the heterostructure has stable adsorption; and / or

[0041] If the diffusion barrier between the heterostructures is less than a preset barrier threshold, it is determined that the heterostructures have good ion migration performance; and / or

[0042] If the theoretical voltage capacity of the heterostructure is greater than a preset capacity threshold, it is determined that the heterostructure has good capacitance performance; and / or

[0043] If the open circuit voltage of the heterostructure is greater than a preset voltage threshold, it is determined that the heterostructure has good driving performance.

[0044] A performance analysis method for a heterostructure provided by an embodiment of the present disclosure determines a target lattice constant required for constructing a target virtual structure model corresponding to the heterostructure in response to an assignment operation for a lattice constant on an interactive interface, and calls an original structure model corresponding to the heterostructure; then, based on the original structure model and the target lattice constant, constructs an original virtual structure model corresponding to the heterostructure, and determines a target interlayer spacing of the heterostructure based on the original virtual structure model; then, based on the target interlayer spacing, adjusts the original virtual structure model to obtain a target virtual structure model, and determines a first performance parameter of the heterostructure in a physical performance dimension and a second performance parameter in a chemical performance dimension based on the target virtual structure model; finally, the physical properties of the heterostructure are analyzed based on the first performance parameter of the heterostructure in the physical performance dimension, and the chemical properties of the heterostructure are analyzed based on the second performance parameter of the heterostructure in the chemical performance dimension. Since the performance of the heterostructure can be determined from two different dimensions, namely, chemical performance and physical performance, the accuracy of the obtained performance analysis results is improved.

[0045] It is to be understood that the foregoing general description and the following detailed description are exemplary and explanatory only and are not restrictive of the disclosure. BRIEF DESCRIPTION OF THE DRAWINGS

[0046] The accompanying drawings are incorporated into and constitute a part of the specification, illustrate embodiments consistent with the present disclosure, and together with the specification, are used to explain the principles of the present disclosure. Obviously, the drawings described below are only some embodiments of the present disclosure, and those skilled in the art can derive other drawings based on these drawings without inventive effort.

[0047] Figure 1 A flowchart schematically illustrates a method for analyzing the performance of a heterostructure according to an example embodiment of the present disclosure.

[0048] Figure 2 An example diagram schematically illustrates a first original structure model according to an example embodiment of the present disclosure.

[0049] Figure 3An exemplary diagram schematically illustrates a second original structure model according to an exemplary embodiment of the present disclosure.

[0050] Figure 4 An example diagram of an original virtual structure model according to an example embodiment of the present disclosure is schematically shown.

[0051] Figure 5 A diagram schematically illustrates a scenario example of a process for calculating a target plane wave cutoff energy according to an exemplary embodiment of the present disclosure.

[0052] Figure 6 A scene example diagram schematically illustrates a process of calculating K-grid density according to an example embodiment of the present disclosure.

[0053] Figure 7 A diagram schematically illustrates a scenario example of a process for calculating a target layer spacing according to an exemplary embodiment of the present disclosure.

[0054] Figure 8 A flowchart schematically illustrates a method for calculating a specific process of a first performance parameter and a second performance parameter according to an exemplary embodiment of the present disclosure.

[0055] Figure 9 An example diagram of a phonon spectrum obtained according to an example embodiment of the present disclosure is schematically shown.

[0056] Figure 10 An example diagram schematically illustrates an obtained temperature and energy according to an example embodiment of the present disclosure.

[0057] Figure 11 An example diagram of a differential charge density obtained according to an example embodiment of the present disclosure is schematically shown.

[0058] Figure 12 An example diagram schematically illustrates an energy band result obtained according to an example embodiment of the present disclosure.

[0059] Figure 13 A specific example diagram schematically illustrates an adsorption site of a single Li ion on a heterostructure according to an example embodiment of the present disclosure.

[0060] Figure 14 An example diagram schematically illustrates a migration and diffusion barrier of a single Li ion in a heterostructure according to an example embodiment of the present disclosure.

[0061] Figure 15 An exemplary diagram schematically illustrates the change in adsorption energy of Li adsorbed between layers of an APA / Si heterostructure according to an exemplary embodiment of the present disclosure.

[0062] Figure 16An example diagram schematically illustrates the relationship between the theoretical voltage capacity and OCV of an APA / Si heterostructure according to an example embodiment of the present disclosure.

[0063] Figure 17 A block diagram schematically illustrates a performance analysis device for a heterostructure according to an example embodiment of the present disclosure.

[0064] Figure 18 A diagram schematically illustrates an example structure of an electronic device for implementing a performance analysis method of a heterostructure according to an example embodiment of the present disclosure. DETAILED DESCRIPTION

[0065] Example embodiments will now be described more fully with reference to the accompanying drawings. However, example embodiments can be implemented in a variety of forms and should not be construed as limited to the examples set forth herein; rather, these embodiments are provided so that the present disclosure will be more comprehensive and complete and will fully convey the concepts of the example embodiments to those skilled in the art. The described features, structures, or characteristics may be combined in any suitable manner in one or more embodiments. In the following description, many specific details are provided to provide a full understanding of the embodiments of the present disclosure. However, those skilled in the art will appreciate that the technical solutions of the present disclosure may be practiced while omitting one or more of the specific details, or that other methods, components, devices, steps, etc. may be employed. In other cases, well-known technical solutions are not shown or described in detail to avoid obscuring various aspects of the present disclosure.

[0066] In addition, the accompanying drawings are merely schematic illustrations of the present disclosure and are not necessarily drawn to scale. Identical reference numerals in the figures denote identical or similar parts, and thus repetitive descriptions thereof will be omitted. Some of the block diagrams shown in the accompanying drawings are functional entities that do not necessarily correspond to physically or logically separate entities. These functional entities may be implemented in software, in one or more hardware modules or integrated circuits, or in different networks and / or processor devices and / or microcontroller devices.

[0067] Lithium-ion batteries (LiBs), as high-performance energy storage devices, have achieved commercial application worldwide, particularly in portable electronic devices and electric vehicles. Research has shown that stable anode materials are crucial for improving the energy density, safety, and cycle life of LiBs. Traditional graphite anode materials have a relatively low theoretical specific capacity (approximately 372 mAh / g), which has severely hampered their further development in the LiB field.

[0068] Silicene, a Group IV two-dimensional material, exhibits exceptional carrier mobility, a tunable band gap, and a high theoretical specific capacity (954 mA h / g). Its excellent electrochemical properties have attracted considerable attention since its introduction. However, several challenges remain when using silicene as an anode material for lithium-ion batteries. For example, the mobility of lithium ions diffusing between silicene layers is low, and the migration barrier (0.75 eV) is high. Furthermore, the significant volume expansion and contraction during charge-discharge cycling significantly limits its structural stability, while its low mechanical strength is also a major factor restricting its practical application.

[0069] Existing studies have theoretically designed and constructed heterostructures (such as silicene / BN and silicene / Ca2N) to replace silicene. These structures can overcome the inherent defects of single-layer materials while retaining the advantages of single-layer materials. However, they still suffer from defects such as poor thermal stability or insufficient capacity (e.g., only 339.46 mA h / g). Therefore, it is necessary to analyze the performance of heterostructures composed of graphene-silicene and, based on the performance analysis results, determine whether heterostructures composed of graphene-silicene can replace silicene to obtain lithium-ion batteries with excellent performance.

[0070] Based on this, this exemplary embodiment first provides a performance analysis method for heterogeneous structures, which can be run on terminal devices, servers, server clusters or cloud servers, etc. Of course, those skilled in the art can also run the method disclosed in this disclosure on other platforms as needed, and this exemplary embodiment does not specifically limit this. Figure 1 As shown, the performance analysis method of the heterostructure may include the following steps:

[0071] Step S110. In response to the lattice constant assignment operation on the interactive interface, determining the target lattice constant required for constructing a target virtual structure model corresponding to the heterostructure, and calling the original structure model corresponding to the heterostructure;

[0072] Step S120. Constructing an original virtual structure model corresponding to the heterostructure according to the original structure model and the target lattice constant, and determining a target interlayer spacing of the heterostructure based on the original virtual structure model;

[0073] Step S130. Adjusting the original virtual structure model based on the target interlayer spacing to obtain a target virtual structure model, and determining a first performance parameter of the heterostructure in a physical performance dimension and a second performance parameter in a chemical performance dimension according to the target virtual structure model;

[0074] Step S140: Analyze the physical properties of the heterostructure according to the first performance parameter of the heterostructure in the physical performance dimension, and analyze the chemical properties of the heterostructure according to the second performance parameter of the heterostructure in the chemical performance dimension.

[0075] In the performance analysis method of the heterostructure described above, by responding to the assignment operation of the lattice constant on the interactive interface, the target lattice constant required for constructing the target virtual structure model corresponding to the heterostructure is determined, and the original structure model corresponding to the heterostructure is called; then, based on the original structure model and the target lattice constant, the original virtual structure model corresponding to the heterostructure is constructed, and the target interlayer spacing of the heterostructure is determined based on the original virtual structure model; then, the original virtual structure model is adjusted based on the target interlayer spacing to obtain the target virtual structure model, and the first performance parameter of the heterostructure in the physical performance dimension and the second performance parameter in the chemical performance dimension are determined based on the target virtual structure model; finally, the physical properties of the heterostructure are analyzed based on the first performance parameter of the heterostructure in the physical performance dimension, and the chemical properties of the heterostructure are analyzed based on the second performance parameter of the heterostructure in the chemical performance dimension. Since the performance of the heterostructure can be determined from two different dimensions, namely, the chemical performance and the physical performance, the accuracy of the obtained performance analysis results is improved.

[0076] Hereinafter, the performance analysis method of the heterostructure described in the exemplary embodiments of the present disclosure will be explained and illustrated in detail with reference to the accompanying drawings.

[0077] First, the heterostructure involved in the exemplary embodiments of the present disclosure is explained and illustrated. Specifically, the heterostructure described in the exemplary embodiments of the present disclosure is an APA-graphene (Anti-Polyzulene Graphene, containing 40 C atoms in the unit cell) / silicene (Silicene, containing 2 Si atoms in the unit cell) heterostructure; at the same time, in the APA-graphene / silicene heterostructure, the APA-graphene structure is in the upper layer of the silicene structure; the constructed APA-graphene / silicene (APA / Si) structural unit cell contains 40 C atoms and 16 Si atoms.

[0078] In an exemplary embodiment, the theoretical capacity of silicene (Si) described above is extremely high, but its poor cycle performance hinders its practical application, and APA-graphene (APA) has a special negative Poisson's ratio effect (NPR). Therefore, a systematic structural and electronic performance analysis of the feasibility of APA-graphene / silicene (APA / Si) heterostructure as a lithium-ion battery anode material was carried out through the first-principles calculation method based on density functional theory (DFT). The results show that the APA / Si heterostructure has higher lithium ion adsorption energy and ionic conductivity than the original silicene and APA-graphene. In addition, during the charge and discharge process, APA-graphene can effectively buffer the volume expansion, so that the APA / Si heterostructure has excellent mechanical properties, which helps to alleviate the volume expansion problem of silicene during lithium ion insertion. The APA / Si heterostructure exhibits excellent performance as an anode material, and its barrier height is only 0.12eV. The lowest open-circuit voltage (OCV) is 0.40 V, the total OCV is 0.701 V, and the lithium storage capacity reaches 835.87 (mA h) / g, indicating that the APA / Si heterostructure is suitable as an anode material for lithium-ion batteries.

[0079] In an exemplary embodiment, the first principles described above are algorithms that directly solve the Schrödinger equation based on the interaction between atomic nuclei and electrons, using the principles of quantum mechanics, simulating the properties of matter through numerical calculations, and processing such as adiabatic approximation and single electron approximation. All calculations in this exemplary embodiment are performed using the Vienna Ab-initioSimulation Package (VASP), which completes the calculation of periodic materials by considering pseudopotentials through a plane wave basis set. The exchange correlation functional is represented by the Perdew-Burke-Ernzerhof (PBE) functional of the generalized gradient approximation (GGA). At the same time, in the actual calculation process, a plane wave cutoff energy of 500eV and a 4*6*1 Г center k-point grid are used, and the energy convergence criterion is 10 -5 eV, the force convergence criterion is 0.03 In addition, in order to avoid periodic interaction, it is also possible to set vacuum layer; at the same time, considering the interlayer van der Waals interaction, DFT-D2 dispersion correction is adopted.

[0080] The following will be combined Figure 2-Figure 4 right Figure 1 The performance analysis method of the heterostructure shown in the is further explained and illustrated. Specifically:

[0081] In step S110 , in response to the assignment operation for the lattice constant on the interactive interface, the target lattice constant required for constructing the target virtual structure model corresponding to the heterostructure is determined, and the original structure model corresponding to the heterostructure is called.

[0082] Specifically, the target lattice constants described herein include a first lattice constant corresponding to the APA-graphene structure and a second lattice constant corresponding to the silicene structure; the specific value of the first lattice constant can be The specific value of the second lattice constant can be Furthermore, the original structural model described herein may include a first original structural model corresponding to the APA-graphene structure and a second original structural model corresponding to the silicene structure; a specific example diagram of the first original structural model may refer to Figure 2 As shown, the specific example diagram of the second original structure model can be referred to Figure 3 shown.

[0083] In step S120 , an original virtual structure model corresponding to the heterostructure is constructed according to the original structure model and the target lattice constant, and a target interlayer spacing of the heterostructure is determined based on the original virtual structure model.

[0084] In this example embodiment, first, an original virtual structure model is constructed; specifically, it can be achieved in the following way: calling the first original structure model corresponding to the APA-graphene structure (that is, the allotrope model of graphene), and adjusting the first original structure model based on the first lattice constant to obtain the APA-graphene lattice; then calling the second original structure model corresponding to the silicene structure, and adjusting the second original structure model based on the second lattice constant to obtain the silicene unit cell structure; wherein the second original structure model is the unit cell structure of the silicon crystal; then the silicene unit cell structure is redefined to obtain an orthorhombic unit cell silicene structure matching the APA-graphene lattice, and based on the APA-graphene lattice and the orthorhombic unit cell silicene structure, generate the original virtual structure model corresponding to the heterostructure.

[0085] The following will further explain and illustrate the specific process of determining the original virtual structure model. Specifically, in the process of silicene modeling, first download the unit cell structure of the silicon crystal from the crystal structure library and optimize the structure through VASP; secondly, use the Cleave Surface function in Materials Studio to cut the structure of the optimized silicon crystal along the 111 plane, and then add The vacuum layer is used to obtain the silicene unit cell structure, and the silicene unit cell structure is optimized again; then, the Redefine lattice function is used in Materials Studio to redefine the unit cell lattice of silicene (specifically: a reverse (2 0 0), b direction (2 4 0), c reverse (0 0 1)) to make it an orthorhombic lattice, and then the Redefine lattice function is continued to transform the lattice x and y axis directions (specifically: a reverse (0 -10), b reverse (10 0), c reverse (0 0 1)) to obtain an orthorhombic unit cell silicene structure that matches the APA-graphene lattice. Further, in the process of modeling the APA / Si heterostructure, first, the Build Layers function is used in Materials Studio, APA-graphene is selected for the upper layer, and orthorhombic lattice silicene is selected for the lower layer to establish the APA / Si heterostructure to obtain the original virtual structure model (for specific structural example diagrams, please refer to Figure 4 Then, the structure file of the APA / Si heterojunction is exported, and the POSCAR file of the heterojunction is exported in VESTA; wherein POSCAR is a file that can be recognized in the VASP software.

[0086] Secondly, the target interlayer spacing of the heterostructure is determined based on the original virtual structure model, which can be achieved in the following way: performing a static self-consistent calculation on the original virtual structure model to determine the target plane wave cutoff energy and target K grid density required for the performance analysis of the heterostructure; determining the target interlayer spacing between the APA-graphene lattice and the orthorhombic silicene structure in the heterostructure based on the target plane wave cutoff energy and target K grid density. Specifically, in the process of determining the target interlayer spacing, it is first necessary to perform a static self-consistent calculation to determine the target plane wave cutoff energy ENCUT and the target K grid density KPOINTS; wherein, in the process of determining ENCUT, the other parameters in the VASP input file INCAR remain unchanged, and the value of ENCUT (200, 250, 300, 350, 400, etc.) is changed to perform a static self-consistent calculation (the specific calculation process scenario example diagram can be referred to). Figure 5 As shown), the optimal ENCUT for energy stability is 500eV; further, in the process of determining KPOINTS, the VASP input file INCAR remains unchanged, and the KPOINTS files (121, 231, 341, 461, 581, etc.) are changed to perform static self-consistent calculations (the specific calculation process scenario example can be referred to Figure 6As shown in the figure, the KPOINTS with the best energy stability is 461; secondly, in the process of determining the interlayer distance of the heterostructure (i.e., the target interlayer distance), the VASP input files INCAR, KPOINTS, and POTCAR remain unchanged, and the interlayer distance of the heterostructure in the structure file POSCAR is changed (1.9, 2.1, 2.3, 2.5, 2.7, etc.), and a static self-consistent calculation is performed (the specific calculation process scenario example can be referred to Figure 7 As shown), the optimal interlayer distance for energy stability is

[0087] In step S130, the original virtual structure model is adjusted based on the target interlayer spacing to obtain a target virtual structure model, and the first performance parameter of the heterogeneous structure in the physical performance dimension and the second performance parameter in the chemical performance dimension are determined according to the target virtual structure model.

[0088] In this example embodiment, first, the original virtual structure model is adjusted to obtain the target virtual structure model; specifically, in the actual application process, the original layer spacing in the original virtual structure model can be directly replaced based on the target layer spacing to obtain the target virtual structure model; it should be noted here that the reason for adjusting the layer spacing of the original virtual structure model is to configure a suitable spacing for the APA-graphene lattice and the orthorhombic unit cell silicene structure, so as to facilitate the subsequent lithium ion diffusion to achieve a better diffusion effect, thereby achieving the purpose of improving the accuracy of the performance analysis results obtained.

[0089] Secondly, the first performance parameter of the heterogeneous structure in the physical performance dimension and the second performance parameter in the chemical performance dimension are determined according to the target virtual structure model; specifically, refer to Figure 8 As shown, the specific calculation process of the first performance parameter and the second performance parameter may include the following steps:

[0090] Step S810 , obtaining pseudopotential parameters of elements included in the APA-graphene structure and the silicene structure in the target virtual structure model, and generating a PBE functional pseudopotential file corresponding to the heterostructure according to the pseudopotential parameters of the elements.

[0091] Step S820, determining the convergence criterion parameters, optimization step parameters, and lattice optimization parameters required for performance analysis of the heterostructure, and generating an input parameter file based on the convergence criterion parameters, optimization step parameters, lattice optimization parameters, and target plane wave cutoff energy.

[0092] Step S830 , generating a K point file corresponding to the heterostructure according to the target K grid density, and generating a unit cell position file corresponding to the heterostructure according to the target virtual structure model.

[0093] Step S840: Determine a first performance parameter of the heterostructure in a physical performance dimension based on the PBE functional pseudopotential file, the input parameter file, the K-point file, and the unit cell position file; wherein the first performance parameter includes at least one of a phonon spectrum, molecular dynamics, an elastic constant, and a differential charge density of the heterostructure.

[0094] The following will explain and illustrate the specific determination process of the first performance parameter. Specifically, in the process of determining the first performance parameter, it is first necessary to perform structural relaxation on the target virtual structure model; wherein, in the process of performing structural relaxation on the target virtual structure model, it is first necessary to obtain the PBE functional pseudopotential file, input parameter file, K point file and unit cell position file; wherein, the interlayer distance in the unit cell position file POSCAR recorded here is the optimal interlayer distance obtained after testing, and the heterogeneous structure model is constructed with this interlayer distance for structural relaxation optimization; the PBE functional pseudopotential file POTCAR recorded here According to the element types and order in the unit cell structure file, the corresponding pseudopotential is extracted from the element pseudopotential library to form a pseudopotential file; the K point file KPOINTS recorded here can be tested for convergence considering the calculation accuracy and calculation cost, and the optimal K point density is 4*6*1; the input parameter file INCAR recorded here may include ENCUT=500 (plane wave basis set cutoff energy, unit eV), EDIFF=10-5 (energy convergence standard, unit eV), EDIFFG=-0.03 (stress convergence standard, unit ), IBRION=2 (structural relaxation optimization method), ISIF=3 (simultaneous optimization of lattice size and atomic position), ISPIN=1 (spin polarization is not considered), NSW=200 (maximum number of ion steps for structural relaxation), NELM=150 (maximum number of electron self-consistent steps), NELMIN=5 (minimum number of electron self-consistent steps), etc. On the basis of the above files, the structural relaxation instructions are executed to obtain the structural relaxation results; further, the interlayer distance is calculated for the structural file CONTCAR after structural relaxation, and it is found that the result is the same as the result of the initial interlayer distance convergence test; and the calculated binding energy of the heterojunction is negative, indicating that a stable heterostructure can be constructed.

[0095] In an exemplary embodiment, the specific calculation process of the phonon spectrum can be implemented as follows: the required input data are: unit cell position file (POSCAR): the structural information file CONTCAR after structural relaxation, which is doubled along the y-axis by the phonopy program, and then the obtained SPOSCAR file is renamed POSCAR, which is the unit cell structure file for calculating the phonon spectrum; PBE functional pseudopotential file (POTCAR): according to the type and order of elements in the unit cell structure file, the corresponding pseudopotential composition pseudopotential file is extracted from the element pseudopotential library; K point file (KPOINTS): considering the calculation accuracy and calculation cost, the K point density used in the phonon spectrum calculation is 3*3*1; input parameter file (INCAR): the basic parameter settings are the same as those for structural relaxation, such as ENCUT=500 (plane wave basis set cutoff energy, unit eV), ISIF=3 (simultaneous optimization of lattice size and atomic position), and ISPIN=1 (spin polarization is not considered). The key parameters for phonon spectrum calculation are: EDIFF = 10-7 (energy convergence standard, unit eV), EDIFFG = -0.01 (stress convergence standard, unit ), IBRION=8 (density functional perturbation theory considering symmetry), NSW=1 (no structural relaxation), LREAL=F (calculation in reciprocal space), POTIM=0.2 (relaxation step size is 0.2fs). Further, a phonon spectrum calculation task is constructed based on the above input data, and the corresponding phonon spectrum calculation results can be obtained by executing the calculation task; further, after obtaining the phonon spectrum calculation results, the result files OUTCAR and vasprun.xml can be processed and analyzed by the phonopy program to extract the phonon frequency information of the heterostructure and draw a graph; among them, the example graph of the obtained phonon spectrum can be referred to Figure 9 shown.

[0096] In an exemplary embodiment, the specific calculation process of molecular dynamics can be implemented as follows: First, the required input data are: unit cell position file (POSCAR): the structural information file CONTCAR after structural relaxation, which is doubled along the y-axis by VEATA software and then renamed POSCAR, which is the unit cell structure file for molecular dynamics calculation; PBE functional pseudopotential file (POTCAR): according to the type and order of elements in the unit cell structure file, the corresponding pseudopotential composition pseudopotential file is extracted from the element pseudopotential library; K point file (KPOINTS): considering the calculation accuracy and calculation cost, only single Г K point (1*1*1) is used for calculation analysis in molecular dynamics calculation; input parameter file (INCAR): the basic parameter settings are the same as those for structural relaxation, such as ENCUT=500 (plane wave basis set cutoff energy, unit eV), EDIFF=10-5 (energy convergence standard, unit eV), EDIFFG=-0.03 (stress convergence standard, unit ). The key parameters of molecular dynamics calculation are: NSW=10000 (maximum number of ion steps, molecular dynamics simulation 10ps when the time step is 1fs), IBRION=0 (molecular dynamics simulation is turned on), POTIM=1 (time step is 1fs), TEBEG=300 (initial temperature, unit K), TEEND (end temperature, unit K), SMASS=0 (molecular dynamics simulation ensemble is selected as NVT ensemble), NBLOCK=1 (calculation results are output once for 1 time step). Further, a molecular dynamics calculation task is constructed according to the above input data, and the corresponding molecular dynamics calculation results can be obtained by executing the calculation task; further, after obtaining the molecular dynamics calculation results, the temperature and energy of each step can be extracted from the result file OUTCAR, the results can be plotted and analyzed, and the structure file CONTCAR at the end of the simulation can be used to observe whether the structure is distorted; among them, the obtained temperature and energy plot results can be referred to. Figure 10 Observing the temperature and energy changes throughout the simulation process, it was found that the energy and temperature fluctuated only within a small range during the entire molecular dynamics process. In addition, the simulated structure did not experience atomic bond breakage and showed no obvious structural deformation, which indicates that the heterostructure has good thermodynamic stability and structural integrity.

[0097] In an exemplary embodiment, the specific calculation process of the elastic constants can be implemented as follows: first, the required input data are: unit cell structure file (POSCAR): the structural information file CONTCAR after structural relaxation, which is renamed POSCAR, that is, the unit cell structure file of the elastic constants; PBE functional pseudopotential file (POTCAR): according to the type and order of elements in the unit cell structure file, the corresponding pseudopotential composition pseudopotential file is extracted from the element pseudopotential library; K point file (KPOINTS): considering the calculation accuracy and calculation cost through convergence test, the optimal K point density is obtained as 4*6*1; input parameter file (INCAR): the basic parameter settings are the same as those of structural relaxation, such as ENCUT=500 (plane wave basis set cutoff energy, unit eV), NSW=200 (maximum number of ion steps for structural relaxation), EDIFF=10-5 (energy convergence standard, unit eV), EDIFFG=-0.03 (stress convergence standard, unit ). The key parameters for elastic constant calculation are: IBRION=2 (structural relaxation optimization method), ISIF=2 (only optimize atomic positions), ISPIN=1 (spin polarization is not considered). Furthermore, an elastic constant calculation task is constructed based on the above input data, and the corresponding elastic constant calculation results can be obtained by executing the calculation task; and in the process of executing the calculation task, a stress-strain file (VPKIT.in) needs to be applied: 7 stresses are applied, namely -0.015, -0.010, -0.005, 0, 0.005, 0.010, and 0.015. These 7 stress-applying file structures are contained in each independent elastic constant folder. Furthermore, after the elastic constant calculation is completed, the 201 function of vaspkit can be used to process the elastic constant calculation results of the heterostructure to obtain the stress matrix information of the heterostructure. According to the data in the stress matrix and the mechanical stability judgment criteria of the two-dimensional material, the mechanical stability of the heterostructure can be obtained.

[0098] In an exemplary embodiment, the specific calculation process of the differential charge density can be implemented as follows: First, the required input data are: unit cell structure file (POSCAR): the structural information file CONTCAR after structural relaxation, which is renamed POSCAR, that is, the unit cell structure file 1 of the differential charge density. APA-graphene and silicene in the POSCAR file are deleted respectively, and the unit cell structure files 2 and 3 for differential charge density calculation can be obtained; PBE functional pseudopotential file (POTCAR): according to the type and order of elements in the unit cell structure file, Extract the corresponding pseudopotential from the element pseudopotential library to form the pseudopotential file; K-point file (KPOINTS): Consider the calculation accuracy and calculation cost through convergence test, and get the optimal K-point density of 4*6*1; Input parameter file (INCAR): The basic parameter settings are the same as those for structure relaxation; but at this time, only electronic static self-consistent calculation is performed on the basis of structure relaxation, and its key parameters are: NSW=0 (no structure relaxation optimization), LWAVE=T (determine the output wave function file WAVECAR), LCHARG (determine the output charge density file CHGCAR). Further, construct a differential charge density calculation task based on the above input data, and execute the calculation task to obtain the corresponding differential charge density calculation results; further, after performing static self-consistent calculations on the unit cell position files 1, 2, and 3 respectively, use the 314 function of vaspkit to process the charge density files CHGCAR of the three structures to obtain the differential charge density of the heterostructure; wherein, the example diagram of the obtained differential charge density can be referred to. Figure 11 As shown; it should be added here that the differential charge density of the heterostructure clearly shows the charge transfer from the APA-graphene layer to the silicene layer, indicating that there is a strong charge interaction between the heterojunction layers.

[0099] Step S850: Determine a second performance parameter of the heterostructure in the chemical performance dimension based on the PBE functional pseudopotential file, the input parameter file, the K-point file, and the unit cell position file; wherein the second performance parameter includes at least one of an energy band of the heterostructure, an adsorption energy of a single Li ion, a migration and diffusion barrier of Li ions in the heterostructure, a theoretical voltage capacity of the heterostructure, and an open circuit voltage.

[0100] Specifically, the specific calculation process of the second performance parameter of the heterostructure in the chemical performance dimension can be achieved as follows: according to the PBE functional pseudopotential file, input parameter file, K point file and unit cell position file, the energy band of the heterostructure and the adsorption energy of a single Li ion are determined; according to the adsorption energy of a single Li ion, the most stable adsorption site in the heterostructure is determined, and according to the most stable adsorption site, the migration and diffusion barrier of a single Li ion in the heterostructure is determined; according to the adsorption energy of a single Li ion, the maximum number of Li ions that can be adsorbed in a single heterostructure is determined, and according to the maximum number of Li ions that can be adsorbed in a single heterostructure, the theoretical voltage capacity and open-circuit voltage of the heterostructure are determined.

[0101] In an exemplary embodiment, the specific process of determining the most stable adsorption site can be achieved by traversing the adsorption energies of the single Li ions, extracting the minimum adsorption energy of the single Li ion from the adsorption energies of the single Li ions, and taking the adsorption site corresponding to the minimum adsorption energy of the single Li ion as the most stable adsorption site in the heterostructure.

[0102] In an exemplary embodiment, the specific calculation process of the maximum number of Li ions that can be adsorbed in a single heterostructure can be achieved as follows: the number of Li ions to be adsorbed is sequentially increased in the single heterostructure, and the adsorption energy of the increased single Li ions at the corresponding adsorption sites is calculated; when the adsorption energy of any adsorption site is detected to be a positive number, the number of Li ions currently present in the single heterostructure is used as the maximum number of Li ions that can be adsorbed in the single heterostructure.

[0103] The specific calculation process of the second performance parameter will be further explained and illustrated below.

[0104] (1) The specific calculation process of the energy band in the second performance parameter can be achieved in the following way: First, the required input data are: unit cell structure file (POSCAR): the structural information file CONTCAR after structural relaxation, which is renamed as POSCAR to be the unit cell structure file for calculating the energy band; PBE functional pseudopotential file (POTCAR): according to the type and order of elements in the unit cell structure file, the corresponding pseudopotential composition pseudopotential file is extracted from the element pseudopotential library; K point file (KPOINTS): the K point density is 4*6*1 in the electronic static self-consistency, and the high symmetry point K grid of the Г-XSY-Г path is used in the energy band calculation; input parameter file (INCAR): the basic parameter settings are the same as those of the structural relaxation; however, at this time, the electronic static self-consistency and energy band calculation are performed on the basis of structural relaxation. Band calculation, its key parameters are: NSW = 0 (no structural relaxation optimization), LCHARG (determine the output charge density file CHGCAR), ICHARG = 11 (band calculation reads static self-consistent CHGCAR), NEDOS = 2000 (grid points of electronic state density and dielectric function); further, according to the above input data, a band calculation task is constructed, and the corresponding band calculation results can be obtained by executing the calculation task; wherein, in the process of executing the band calculation task, the static self-consistent calculation of the heterostructure after structural relaxation can be performed first to obtain the charge density file CHGCAR of the heterostructure, and then the charge density information in the CHGCAR file is read for band calculation, and the calculation results are processed using the 211 function of vaspkit to obtain the band results of the heterostructure. wherein, the obtained band results can be referred to Figure 12 shown.

[0105] (2) The specific calculation process of the adsorption energy of a single Li ion in the second performance parameter can be achieved as follows: First, the required input data are: unit cell structure file (POSCAR): Based on the structural information file CONTCAR after structural relaxation, a Li ion is adsorbed at different positions in its unit cell, and the adsorption energy of a single Li ion is calculated by Material. Studios and VESTA export a series of POSCAR files for Li adsorption at different sites; PBE functional pseudopotential file (POTCAR): according to the element types and order in the unit cell structure file, the corresponding pseudopotential composition pseudopotential file is extracted from the element pseudopotential library; K point file (KPOINTS): through the convergence test, considering the calculation accuracy and calculation cost, the optimal K point density is obtained to be 4*6*1; input parameter file (INCAR): the input parameters of single adsorbed Li are consistent with the input parameters of structural relaxation; further, based on the above input data, the calculation task of the adsorption energy of a single Li ion is constructed, and the calculation result of the adsorption energy of the corresponding single Li ion can be obtained by executing the calculation task; it should be noted here that the calculation of the adsorption energy of a single Li ion is based on the structural relaxation, and the structure of a Li adsorbed at different sites of the heterogeneous structure is structurally optimized, and the optimized structure is used as the basis for static self-consistency. The stable energy is extracted from the result file OUCAR of the self-consistent calculation, and then the adsorption energy of different sites is calculated by the adsorption energy formula; wherein, the adsorption energy formula can be shown as follows (1):

[0106] E ad =E APA / Si+Li -E APA / Si -E Li ; Formula (1)

[0107] Among them, E ad is the adsorption energy of a single Li ion, E APA / Si+Li is the total energy of the heterostructure when Li ions are included, E APA / Si is the total energy of the heterostructure without Li ions, E Li is the energy of a single Li ion in Li-bcc. If the adsorption energy of a single Li ion is negative, it means that the whole process is exothermic, indicating that this adsorption site is stable. The smaller the adsorption energy, the more stable it is. For a specific example of the adsorption site of a single Li ion on a heterostructure, please refer to Figure 13 shown.

[0108] (3) The specific calculation process of the migration and diffusion barrier of a single Li ion in a heterostructure can be achieved as follows: First, the required input data are: PBE functional pseudopotential file (POTCAR): According to the element types and order in the unit cell structure file, the corresponding pseudopotential composition pseudopotential file is extracted from the element pseudopotential library; K point file (KPOINTS): Considering the calculation accuracy and calculation cost through convergence test, the optimal K point density is obtained as 4*6*1; Input parameter file (INCAR): The basic parameter settings are the same as those for structural relaxation. The key parameters for the diffusion barrier calculation are: POTIM = 0 (enabling the VTST optimization algorithm), LCLIMB = T (enabling the ramp-up CI-NEB calculation method), IMAGES = n (n is the number of inserted intermediate structures), and ICHAIN ​​= 0 (enabling the NEB method). Secondly, based on the above input data, a calculation task of the migration and diffusion barrier of a single Li ion in a heterostructure is constructed. By executing this calculation task, the calculation result of the migration and diffusion barrier of a single Li ion in a heterostructure can be obtained. It should be noted that in the process of executing the calculation task, first, the most stable adsorption site structure information file is obtained by single Li adsorption calculation and the cell is doubled along the y-axis direction to determine the diffusion path. Moreover, since the crystal structure is periodically repeated, after the heterostructure is expanded, two equally stable adsorption sites can be displayed in one lattice. At the same time, a Li is adsorbed at these two positions to obtain two structures and use them as the initial and final state structures for the diffusion barrier calculation. Secondly, the initial and final state structures are relaxed to obtain two relaxed structure files CONT CAR, and then use the script dist.pl in VTST to judge whether the initial and final state structures are reasonable after optimization (the output result after dist.pl execution is less than 5, which is generally reasonable), divide the value output by dist.pl by 0.8 to get the number of structures to be inserted between the initial and final states, and then execute nebmake.pl in VTST to insert the intermediate structure, and perform structural optimization calculations on the inserted intermediate structures in turn; finally, after all calculations are completed, execute the script nebbarrier.pl in VTST to generate the neb.dat file to obtain the energy barrier for the diffusion of a single Li ion, and process it to obtain the migration and diffusion barrier of a single Li ion in the heterostructure; among them, the migration and diffusion barrier of a single Li ion in the heterostructure can be specifically referred to Figure 14 shown.

[0109] (4) The specific calculation process of the theoretical voltage capacity and open circuit voltage (OCV) of the heterostructure can be achieved as follows: First, the required input data are: unit cell structure file (POSCAR): based on the structural information file CONTCAR after structural relaxation, different amounts of Li (1, 4, 8, 12, 16, 21, 25, 29, 30) are adsorbed in its unit cell, and a series of POSCAR files with different amounts of adsorbed Li are exported through Material Studios and VESTA; PBE functional pseudopotential file (POTCAR): according to the type and order of elements in the unit cell structure file, the corresponding pseudopotential composition pseudopotential file is extracted from the element pseudopotential library; K point file (KPOINTS): considering the calculation accuracy and calculation cost through convergence test, the optimal K point density is obtained as 4*6*1; input parameter file (INCAR): the input parameter settings of theoretical capacity and open circuit voltage (OCV) are consistent with the input parameters of single adsorption of Li and structural relaxation. Secondly, based on the above input data, the calculation task of the theoretical voltage capacity of the heterostructure and the calculation task of the open circuit voltage are constructed. The calculation results of the theoretical voltage capacity and the open circuit voltage can be obtained by executing the calculation tasks respectively. It should be noted here that in the process of executing the calculation task, first, the structure of the Li structure with different adsorption amounts in the heterostructure is relaxed until the Li adsorbed in the heterostructure is excluded from the heterojunction surface or the adsorption energy is positive after the structure is optimized. At this time, the maximum number of Li that can be accommodated in the unit cell of the heterostructure is obtained, as well as the optimized structure of the structure with different adsorption amounts in the process of gradually adsorbing Li. After processing the energy in the results, the open circuit voltage and theoretical voltage capacity can be obtained. Among them, the example diagram of the change in adsorption energy of Li adsorbed between layers of the APA / Si heterostructure can be referred to. Figure 15 As shown, the relationship between theoretical voltage capacity and OCV can be referred to the example diagram Figure 16 The specific calculation formulas for the theoretical voltage capacity and open circuit voltage can be shown in the following formulas (2) and (3):

[0110]

[0111] Where C is the theoretical voltage capacity, M is the molar mass of the heterostructure, n is the maximum number of Li ions that can be adsorbed in a single heterostructure, F is the Faraday constant, specifically F = 26801 (mA h / mol); z is the electronic charge of the Li ion in the electrolyte, specifically z = 1, E ads is the adsorption energy of all Li ions, E APA / Si+Li is the total energy of the heterostructure when Li ions are included, E APA / Si is the total energy of the heterostructure without Li ions, E Li is the energy of a single Li ion in Li-bcc.

[0112] In step S140 , the physical properties of the heterostructure are analyzed according to the first performance parameter of the heterostructure in the physical property dimension, and the chemical properties of the heterostructure are analyzed according to the second performance parameter of the heterostructure in the chemical property dimension.

[0113] Specifically, the specific analysis process of the physical property analysis can be achieved in the following manner: if the phonon spectrum of the heterostructure does not include an imaginary frequency, it is determined that the heterostructure has good dynamic stability; and / or if the oscillation range of the total molecular energy in the molecular dynamics of the heterostructure is less than a preset range threshold, it is determined that the heterostructure has good thermodynamic stability; and / or if the elastic constant of the heterostructure is less than a preset elastic threshold, it is determined that the heterostructure has good mechanical stability; and / or if the differential charge density of the heterostructure is less than a preset density threshold, it is determined that the heterostructure has good charge transferability. That is to say, in the process of actual application, on the one hand, if the acoustic branch and optical branch in the phonon spectrum do not appear below 0, it means that the phonon spectrum has no imaginary frequency, indicating that the crystal structure is stable; similarly, if the phonon spectrum of the APA / Si heterostructure does not show imaginary frequency, it indicates its excellent dynamic stability; on the other hand, if the main chain structure of the APA / Si heterostructure has no obvious structural deformation, it indicates that it has excellent thermodynamic stability; it should be noted here that in the process of actual application, if the energy and temperature remain stable and fluctuate only within a very small range; at the same time, after the AIMD is completed, its structure does not fall apart, no bonds are broken, and the structural distortion is small, it can be said that the structure is thermally stable; on the other hand, the elastic constants can determine the mechanical stability of the heterostructure; specifically, since the APA / Si heterostructure is an orthorhombic lattice, it has only 4 independent elastic constants C11, C12, C22 and and C66; therefore, according to the mechanical stability criterion of two-dimensional materials (C11C22-C122>0 and C66>0), the heterostructure is judged to be mechanically stable; the specific elastic constants obtained can be shown in Table 1 below; on the other hand, the one-dimensional (1D) and three-dimensional (3D) differential charge density of the APA / Si heterostructure along the z-axis can be calculated; among them, there is obvious charge accumulation in the interface region of the silicene layer, while the APA-graphene layer shows obvious charge consumption, indicating that there is charge transfer from the APA-graphene layer to the silicene layer; further Bader charge analysis quantitatively confirmed that 0.24e charge was transferred from the APA-graphene layer to the silicene layer; in the process of actual application, since there is charge transfer from APA-graphene to silicene and the charge transfer amount is quantitatively described by Bader charge analysis, it can be explained that there is a strong charge interaction at the interface of the APA / Si heterostructure.

[0114] Table 1

[0115] System <![CDATA[C 11 (N / m)]]> <![CDATA[C 12 (N / m)]]> <![CDATA[C 22 (N / m)]]> <![CDATA[C 66 (N / m)]]> <![CDATA[Y 2D (N / m)]]> <![CDATA[ 2D ]]> APA-graphene 96.42 -11.09 156.70 114.22 155.42 -0.115 Silicene 68.86 23.39 66.29 22.85 58.35 0.340 APA / Si 157.90 10.73 190.52 136.71 189.79 0.068

[0116] Furthermore, the specific analysis process of the chemical property analysis can be achieved in the following manner: if the energy band of the heterostructure can pass through the Fermi level, it is determined that the heterostructure has good electronic conductivity; and / or if the adsorption energy of a single Li ion at a certain position in the heterostructure is less than a preset adsorption threshold, it is determined that the position in the heterostructure has stable adsorption; and / or if the diffusion barrier between the heterostructures is less than a preset barrier threshold, it is determined that the heterostructure has good ion migration performance; and / or if the theoretical voltage capacity of the heterostructure is greater than a preset capacity threshold, it is determined that the heterostructure has good capacitance and electrical performance; and / or if the open circuit voltage of the heterostructure is greater than a preset voltage threshold, it is determined that the heterostructure has good driving performance. That is, in the process of actual application, on the one hand, if there is an energy band passing through the Fermi level in the energy band diagram, this indicates that the APA / Si heterostructure exhibits metallic properties and has good electronic conductivity; on the other hand, if the adsorption energy of a single Li ion is negative, it means that the entire process is exothermic, indicating that this adsorption site is stable; at the same time, the greater the negative value of the adsorption energy (that is, the smaller the adsorption energy), the more stable it is; on the other hand, the smaller the diffusion barrier between the heterostructures, the better the ion migration performance of the heterostructure; further, the greater the theoretical voltage capacity, the better the capacitance performance, and the greater the open circuit voltage, the better the driving performance. At the same time, the preset adsorption threshold, preset barrier threshold, preset capacity threshold and preset voltage threshold recorded here can be determined by expert experience, or can be implemented based on the corresponding threshold prediction model. This example does not impose any special restrictions on this.

[0117] The following are embodiments of the apparatus disclosed herein, which can be used to implement the method embodiments disclosed herein. For details not disclosed in the apparatus embodiments disclosed herein, please refer to the method embodiments disclosed herein.

[0118] The exemplary embodiment of the present disclosure also provides a performance analysis device for a heterogeneous structure. Figure 17 As shown, the performance analysis device of the heterostructure may include a target lattice constant determination module 1710, an original virtual structure model determination module 1720, a performance parameter determination module 1730, and a performance analysis module 1740. Among them:

[0119] The target lattice constant determination module 1710 can be used to determine the target lattice constant required to construct a target virtual structure model corresponding to the heterostructure in response to the assignment operation of the lattice constant on the interactive interface, and call the original structure model corresponding to the heterostructure; the original virtual structure model determination module 1720 can be used to construct the original virtual structure model corresponding to the heterostructure based on the original structure model and the target lattice constant, and determine the target interlayer spacing of the heterostructure based on the original virtual structure model; the performance parameter determination module 1730 can be used to adjust the original virtual structure model based on the target interlayer spacing to obtain the target virtual structure model, and determine the first performance parameter of the heterostructure in the physical performance dimension and the second performance parameter in the chemical performance dimension based on the target virtual structure model; the performance analysis module 1740 can be used to analyze the physical properties of the heterostructure based on the first performance parameter of the heterostructure in the physical performance dimension, and analyze the chemical properties of the heterostructure based on the second performance parameter of the heterostructure in the chemical performance dimension.

[0120] In an exemplary embodiment of the present disclosure, the heterostructure is an APA-graphene / silicene heterostructure; in the APA-graphene / silicene heterostructure, the APA-graphene structure is in an upper layer of the silicene structure; the target lattice constant includes a first lattice constant corresponding to the APA-graphene structure and a second lattice constant corresponding to the silicene structure; the original structure model includes a first original structure model corresponding to the APA-graphene structure and a second original structure model corresponding to the silicene structure.

[0121] In an exemplary embodiment of the present disclosure, an original virtual structure model corresponding to the heterostructure is constructed based on the original structure model and the target lattice constant, including: calling a first original structure model corresponding to the APA-graphene structure, and adjusting the first original structure model based on the first lattice constant to obtain the APA-graphene lattice; calling a second original structure model corresponding to the silicene structure, and adjusting the second original structure model based on the second lattice constant to obtain the silicene unit cell structure; wherein the second original structure model is the unit cell structure of the silicon crystal; redefining the silicene unit cell structure to obtain an orthorhombic unit cell silicene structure matching the APA-graphene lattice, and generating an original virtual structure model corresponding to the heterostructure based on the APA-graphene lattice and the orthorhombic unit cell silicene structure.

[0122] In an exemplary embodiment of the present disclosure, a target interlayer spacing of a heterostructure is determined based on an original virtual structure model, including: performing a static self-consistent calculation on the original virtual structure model to determine a target plane wave cutoff energy and a target K grid density required for performance analysis of the heterostructure; and determining a target interlayer spacing between an APA-graphene lattice and an orthorhombic unit cell silicene structure in the heterostructure based on the target plane wave cutoff energy and the target K grid density.

[0123] In an exemplary embodiment of the present disclosure, a first performance parameter of a heterostructure in a physical performance dimension and a second performance parameter in a chemical performance dimension are determined according to a target virtual structure model, including: obtaining pseudopotential parameters of elements included in the APA-graphene structure and the silicene structure in the target virtual structure model, and generating a PBE functional pseudopotential file corresponding to the heterostructure according to the pseudopotential parameters of the elements; determining convergence criterion parameters, optimization step parameters, and lattice optimization parameters required for performance analysis of the heterostructure, and generating an input parameter file according to the convergence criterion parameters, optimization step parameters, lattice optimization parameters, and target plane wave cutoff energy; generating a K-point file corresponding to the heterostructure according to the target K grid density, and generating a PBE functional pseudopotential file corresponding to the heterostructure according to the target K grid density. The virtual structure model generates a unit cell position file corresponding to the heterostructure; based on the PBE functional pseudopotential file, the input parameter file, the K-point file, and the unit cell position file, a first performance parameter of the heterostructure in the physical performance dimension is determined; wherein the first performance parameter includes at least one of the phonon spectrum, molecular dynamics, elastic constant, and differential charge density of the heterostructure; based on the PBE functional pseudopotential file, the input parameter file, the K-point file, and the unit cell position file, a second performance parameter of the heterostructure in the chemical performance dimension is determined; wherein the second performance parameter includes at least one of the energy band of the heterostructure, the adsorption energy of a single Li ion, the migration and diffusion barrier of Li ions in the heterostructure, the theoretical voltage capacity, and the open circuit voltage of the heterostructure.

[0124] In an exemplary embodiment of the present disclosure, a second performance parameter of the heterostructure in the chemical performance dimension is determined based on a PBE functional pseudopotential file, an input parameter file, a K-point file, and a unit cell position file, including: determining the energy band of the heterostructure and the adsorption energy of a single Li ion based on the PBE functional pseudopotential file, the input parameter file, the K-point file, and the unit cell position file; determining the most stable adsorption site in the heterostructure based on the adsorption energy of the single Li ion, and determining the migration and diffusion barrier of the single Li ion in the heterostructure based on the most stable adsorption site; determining the maximum number of Li ions that can be adsorbed in the single heterostructure based on the adsorption energy of the single Li ion, and determining the theoretical voltage capacity and open-circuit voltage of the heterostructure based on the maximum number of Li ions that can be adsorbed in the single heterostructure.

[0125] In an exemplary embodiment of the present disclosure, determining the most stable adsorption site in the heterostructure based on the adsorption energy of a single Li ion includes: traversing the adsorption energies of the single Li ions, extracting the minimum adsorption energy of the single Li ion from the adsorption energies of the single Li ions, and taking the adsorption site corresponding to the minimum adsorption energy of the single Li ion as the most stable adsorption site in the heterostructure.

[0126] In an exemplary embodiment, determining the maximum number of Li ions that can be adsorbed in a single heterostructure based on the adsorption energy of a single Li ion includes: sequentially increasing the number of Li ions to be adsorbed in the single heterostructure, and calculating the adsorption energy of the increased single Li ions at the corresponding adsorption sites; and when it is detected that the adsorption energy of any adsorption site is positive, using the number of Li ions currently present in the single heterostructure as the maximum number of Li ions that can be adsorbed in the single heterostructure.

[0127] In an exemplary embodiment of the present disclosure, the physical properties of the heterostructure are analyzed based on a first performance parameter of the heterostructure in a physical performance dimension, including: if the phonon spectrum of the heterostructure does not include an imaginary frequency, then the heterostructure is determined to have good dynamic stability; and / or if the oscillation range of the total molecular energy in the molecular dynamics of the heterostructure is less than a preset range threshold, then the heterostructure is determined to have good thermodynamic stability; and / or if the elastic constant of the heterostructure is less than a preset elastic threshold, then the heterostructure is determined to have good mechanical stability; and / or if the differential charge density of the heterostructure is less than a preset density threshold, then the heterostructure is determined to have good charge transferability.

[0128] In an exemplary embodiment of the present disclosure, the chemical properties of the heterostructure are analyzed based on the second performance parameter of the heterostructure in the chemical performance dimension, including: if the energy band of the heterostructure can pass through the Fermi level, it is determined that the heterostructure has good electronic conductivity; and / or if the adsorption energy of a single Li ion at a certain position in the heterostructure is less than a preset adsorption threshold, it is determined that the position in the heterostructure has stable adsorption; and / or if the diffusion barrier between the heterostructures is less than a preset barrier threshold, it is determined that the heterostructure has good ion migration performance; and / or if the theoretical voltage capacity of the heterostructure is greater than a preset capacity threshold, it is determined that the heterostructure has good capacitance performance; and / or if the open circuit voltage of the heterostructure is greater than a preset voltage threshold, it is determined that the heterostructure has good driving performance.

[0129] The specific details of each module in the above-mentioned heterostructure performance analysis device have been described in detail in the corresponding heterostructure performance analysis method, and therefore will not be repeated here.

[0130] It should be noted that although several modules or units of the device for action execution are mentioned in the detailed description above, this division is not mandatory. In fact, according to the embodiments of the present disclosure, the features and functions of two or more modules or units described above can be concretized in one module or unit. Conversely, the features and functions of one module or unit described above can be further divided into multiple modules or units to be concretized.

[0131] Furthermore, although the steps of the method of the present disclosure are described in a particular order in the accompanying drawings, this does not require or imply that the steps must be performed in this particular order, or that all steps shown must be performed to achieve the desired results. Additionally or alternatively, some steps may be omitted, multiple steps may be combined into one step, and / or one step may be decomposed into multiple steps.

[0132] In an exemplary embodiment of the present disclosure, an electronic device capable of implementing the above method is also provided. Those skilled in the art will appreciate that various aspects of the present disclosure can be implemented as a system, method, or program product. Therefore, various aspects of the present disclosure can be specifically implemented in the following forms, namely: a complete hardware implementation, a complete software implementation (including firmware, microcode, etc.), or an implementation combining hardware and software aspects, which can be collectively referred to herein as a "circuit," "module," or "system."

[0133] Refer to the following Figure 18 1800 according to this embodiment of the present disclosure will be described. Figure 18 The electronic device 1800 shown is merely an example and should not limit the functionality and scope of use of the embodiments of the present disclosure.

[0134] like Figure 18 As shown, electronic device 1800 is implemented as a general-purpose computing device. Components of electronic device 1800 may include, but are not limited to, the aforementioned at least one processing unit 1810, the aforementioned at least one storage unit 1820, a bus 1830 connecting various system components (including storage unit 1820 and processing unit 1810), and a display unit 1840.

[0135] The storage unit stores program codes, which can be executed by the processing unit 1810, so that the processing unit 1810 performs the steps described in the "Exemplary Method" section of the present disclosure according to various exemplary embodiments. For example, the processing unit 1810 can perform the following steps: Figure 1: Step S110 shown in: in response to the assignment operation of the lattice constant on the interactive interface, determining the target lattice constant required for constructing the target virtual structure model corresponding to the heterostructure, and calling the original structure model corresponding to the heterostructure; Step S120: constructing the original virtual structure model corresponding to the heterostructure according to the original structure model and the target lattice constant, and determining the target interlayer spacing of the heterostructure based on the original virtual structure model; Step S130: adjusting the original virtual structure model based on the target interlayer spacing to obtain the target virtual structure model, and determining the first performance parameter of the heterostructure in the physical performance dimension and the second performance parameter in the chemical performance dimension according to the target virtual structure model; Step S140: analyzing the physical properties of the heterostructure according to the first performance parameter of the heterostructure in the physical performance dimension, and analyzing the chemical properties of the heterostructure according to the second performance parameter of the heterostructure in the chemical performance dimension.

[0136] The storage unit 1820 may include a readable medium in the form of a volatile storage unit, such as a random access memory unit (RAM) 18201 and / or a cache memory unit 18202, and may further include a read-only memory unit (ROM) 18203. The storage unit 1820 may also include a program / utility 18204 having a set (at least one) of program modules 18205. Such program modules 18205 include, but are not limited to, an operating system, one or more application programs, other program modules, and program data. Each of these examples or some combination thereof may include the implementation of a network environment.

[0137] Bus 1830 may represent one or more of several types of bus structures, including a memory bus or memory controller, a peripheral bus, an accelerated graphics port, a processing unit, or a local bus using any of a variety of bus architectures.

[0138] Electronic device 1800 can also communicate with one or more external devices 1900 (e.g., a keyboard, pointing device, Bluetooth device, etc.), one or more devices that enable a user to interact with electronic device 1800, and / or any device that enables electronic device 1800 to communicate with one or more other computing devices (e.g., a router, modem, etc.). Such communication can occur via input / output (I / O) interface 1850. Furthermore, electronic device 1800 can communicate with one or more networks (e.g., a local area network (LAN), a wide area network (WAN), and / or a public network such as the Internet) via network adapter 1860. As shown, network adapter 1860 communicates with other modules of electronic device 1800 via bus 1830. It should be understood that, although not shown, other hardware and / or software modules can be used in conjunction with electronic device 1800, including but not limited to microcode, device drivers, redundant processing units, external disk drive arrays, RAID systems, tape drives, and data backup storage systems.

[0139] Through the description of the above embodiments, it is easy for those skilled in the art to understand that the example embodiments described herein can be implemented by software or by combining software with necessary hardware. Therefore, the technical solution according to the embodiments of the present disclosure can be embodied in the form of a software product, which can be stored in a non-volatile storage medium (which can be a CD-ROM, a USB flash drive, a mobile hard disk, etc.) or on a network, and includes several instructions to enable a computing device (which can be a personal computer, a server, a terminal device, or a network device, etc.) to execute the method according to the embodiments of the present disclosure.

[0140] In exemplary embodiments of the present disclosure, a computer-readable storage medium is also provided, on which is stored a program product capable of implementing the aforementioned methods of this specification. In some possible implementations, various aspects of the present disclosure may also be implemented in the form of a program product comprising program code. When the program product is executed on a terminal device, the program code is configured to cause the terminal device to execute the steps described in the "Exemplary Methods" section of this specification according to various exemplary embodiments of the present disclosure.

[0141] According to an embodiment of the present disclosure, a program product for implementing the above-mentioned method can be a portable compact disc read-only memory (CD-ROM) and include program code, and can be run on a terminal device, such as a personal computer. However, the program product of the present disclosure is not limited thereto. In this document, a readable storage medium can be any tangible medium containing or storing a program, which can be used by or in conjunction with an instruction execution system, apparatus, or device.

[0142] The program product may utilize any combination of one or more readable media. The readable medium may be a readable signal medium or a readable storage medium. The readable storage medium may be, for example, but not limited to, an electrical, magnetic, optical, electromagnetic, infrared, or semiconductor system, device, or component, or any combination thereof. More specific examples (a non-exhaustive list) of readable storage media include: an electrical connection having one or more wires, a portable disk, a hard disk, a random access memory (RAM), a read-only memory (ROM), an erasable programmable read-only memory (EPROM or flash memory), an optical fiber, a portable compact disk read-only memory (CD-ROM), an optical storage device, a magnetic storage device, or any suitable combination thereof. A computer-readable signal medium may include a data signal propagated in baseband or as part of a carrier wave, which carries readable program code. Such propagated data signals may take a variety of forms, including but not limited to electromagnetic signals, optical signals, or any suitable combination thereof. A readable signal medium may also be any readable medium other than a readable storage medium that can transmit, propagate, or transfer a program for use by or in conjunction with an instruction execution system, device, or component.

[0143] The program code embodied on the readable medium may be transmitted using any appropriate medium, including but not limited to wireless, wireline, optical fiber cable, RF, etc., or any suitable combination of the foregoing.

[0144] The program code for performing the operations of the present disclosure may be written in any combination of one or more programming languages, including object-oriented programming languages ​​such as Java, C++, and the like, as well as conventional procedural programming languages ​​such as "C" or similar programming languages. The program code may be executed entirely on the user computing device, partially on the user device, as a stand-alone software package, partially on the user computing device and partially on a remote computing device, or entirely on a remote computing device or server. In cases involving a remote computing device, the remote computing device may be connected to the user computing device via any type of network, including a local area network (LAN) or a wide area network (WAN), or may be connected to an external computing device (e.g., via the Internet using an Internet service provider).

[0145] Furthermore, the figures above are merely illustrative of the processes included in the methods according to exemplary embodiments of the present disclosure and are not intended to be limiting. It is readily understood that the processes illustrated in the figures above do not indicate or limit the temporal order of these processes. Furthermore, it is readily understood that these processes may be executed synchronously or asynchronously, for example, in multiple modules.

[0146] Other embodiments of the present disclosure will readily occur to those skilled in the art after considering the specification and practicing the invention disclosed herein. This application is intended to cover any variations, uses, or adaptations of the present disclosure that follow from the general principles of the present disclosure and include common knowledge or customary techniques in the art not invented herein. The specification and examples are to be considered as exemplary only, with the true scope and spirit of the present disclosure being indicated by the claims.

Claims

1. A method for analyzing the performance of a heterogeneous structure, characterized in that: include: In response to the assignment operation for the lattice constant on the interactive interface, determining the target lattice constant required for constructing the target virtual structure model corresponding to the heterostructure, and calling the original structure model corresponding to the heterostructure; constructing an original virtual structure model corresponding to the heterostructure according to the original structure model and the target lattice constant, and determining a target interlayer spacing of the heterostructure based on the original virtual structure model; Adjusting the original virtual structure model based on the target interlayer spacing to obtain a target virtual structure model, and determining a first performance parameter of the heterostructure in a physical performance dimension and a second performance parameter in a chemical performance dimension according to the target virtual structure model; The physical properties of the heterostructure are analyzed according to a first performance parameter of the heterostructure in a physical property dimension, and the chemical properties of the heterostructure are analyzed according to a second performance parameter of the heterostructure in a chemical property dimension.

2. The method for analyzing the performance of a heterostructure according to claim 1, wherein: The heterostructure is an APA-graphene / silicene heterostructure; in the APA-graphene / silicene heterostructure, the APA-graphene structure is located in an upper layer of the silicene structure; The target lattice constants include a first lattice constant corresponding to the APA-graphene structure and a second lattice constant corresponding to the silicene structure; The original structure model includes a first original structure model corresponding to the APA-graphene structure and a second original structure model corresponding to the silicene structure.

3. The method for analyzing the performance of a heterostructure according to claim 1, wherein: According to the original structure model and the target lattice constant, an original virtual structure model corresponding to the heterostructure is constructed, comprising: Invoking a first original structural model corresponding to the APA-graphene structure, and adjusting the first original structural model based on a first lattice constant to obtain an APA-graphene lattice; Invoking a second original structural model corresponding to the silicene structure, and adjusting the second original structural model based on a second lattice constant to obtain a silicene unit cell structure; wherein the second original structural model is a unit cell structure of a silicon crystal; The silicene primitive cell structure is redefined to obtain an orthorhombic silicene structure that matches the APA-graphene lattice, and an original virtual structure model corresponding to the heterostructure is generated based on the APA-graphene lattice and the orthorhombic silicene structure.

4. The method for analyzing the performance of a heterostructure according to claim 1, wherein: Determining a target interlayer spacing of the heterostructure based on the original virtual structure model includes: Performing a static self-consistent calculation on the original virtual structure model to determine a target plane wave cutoff energy and a target K grid density required for performance analysis of the heterostructure; A target interlayer spacing between the APA-graphene lattice and the orthorhombic silicene structure in the heterostructure is determined based on the target plane wave cutoff energy and the target K-grid density.

5. The method for analyzing the performance of a heterostructure according to claim 1, wherein: Determining a first performance parameter of the heterostructure in a physical performance dimension and a second performance parameter in a chemical performance dimension according to the target virtual structure model includes: Acquiring pseudopotential parameters of elements included in the APA-graphene structure and the silicene structure in the target virtual structure model, and generating a PBE functional pseudopotential file corresponding to the heterostructure based on the pseudopotential parameters of the elements; Determining convergence criterion parameters, optimization step parameters, and lattice optimization parameters required for performance analysis of the heterostructure, and generating an input parameter file based on the convergence criterion parameters, optimization step parameters, lattice optimization parameters, and target plane wave cutoff energy; generating a K-point file corresponding to the heterostructure according to a target K-grid density, and generating a unit cell position file corresponding to the heterostructure according to the target virtual structure model; Determining a first performance parameter of the heterostructure in a physical performance dimension based on the PBE functional pseudopotential file, the input parameter file, the K-point file, and the unit cell position file; wherein the first performance parameter comprises at least one of a phonon spectrum, molecular dynamics, an elastic constant, and a differential charge density of the heterostructure; A second performance parameter of the heterostructure in the chemical performance dimension is determined based on the PBE functional pseudopotential file, the input parameter file, the K-point file, and the unit cell position file; wherein the second performance parameter includes at least one of the energy band of the heterostructure, the adsorption energy of a single Li ion, the migration and diffusion barrier of the Li ion in the heterostructure, the theoretical voltage capacity of the heterostructure, and the open circuit voltage.

6. The method for analyzing the performance of a heterostructure according to claim 5, wherein: Determining a second performance parameter of the heterostructure in a chemical performance dimension according to the PBE functional pseudopotential file, the input parameter file, the K-point file, and the unit cell position file includes: Determining the energy band of the heterostructure and the adsorption energy of a single Li ion according to the PBE functional pseudopotential file, the input parameter file, the K-point file, and the unit cell position file; Determining the most stable adsorption site in the heterostructure according to the adsorption energy of a single Li ion, and determining the migration and diffusion barrier of the single Li ion in the heterostructure according to the most stable adsorption site; The maximum number of Li ions that can be adsorbed in a single heterostructure is determined based on the adsorption energy of a single Li ion, and the theoretical voltage capacity and open circuit voltage of the heterostructure are determined based on the maximum number of Li ions that can be adsorbed in a single heterostructure.

7. The method for analyzing the performance of a heterostructure according to claim 6, wherein: The most stable adsorption site in the heterostructure is determined based on the adsorption energy of a single Li ion, including: The adsorption energies of the single Li ions are traversed, the minimum adsorption energy of the single Li ion is extracted from the adsorption energies of the single Li ions, and the adsorption site corresponding to the minimum adsorption energy of the single Li ion is used as the most stable adsorption site in the heterostructure.

8. The method for analyzing the performance of a heterostructure according to claim 6, wherein: The maximum number of Li ions that can be adsorbed in a single heterostructure is determined based on the adsorption energy of a single Li ion, including: The number of Li ions to be adsorbed in a single heterostructure is increased sequentially, and the adsorption energy of the added single Li ion at the corresponding adsorption site is calculated; When the adsorption energy of any adsorption site is detected to be positive, the number of Li ions currently present in the single heterostructure is taken as the maximum number of Li ions that can be adsorbed in the single heterostructure.

9. The method for analyzing the performance of a heterostructure according to claim 1, wherein: Analyzing the physical properties of the heterostructure according to a first performance parameter of the heterostructure in a physical performance dimension includes: If the phonon spectrum of the heterostructure does not include an imaginary frequency, it is determined that the heterostructure has good dynamic stability; and / or If the oscillation range of the total molecular energy in the molecular dynamics of the heterostructure is less than a preset range threshold, it is determined that the heterostructure has good thermodynamic stability; and / or If the elastic constant of the heterostructure is less than a preset elastic threshold, it is determined that the heterostructure has good mechanical stability; and / or If the differential charge density of the heterostructure is less than a preset density threshold, it is determined that the heterostructure has good charge transferability.

10. The method for analyzing the performance of a heterostructure according to claim 1, wherein: Analyzing the chemical properties of the heterostructure according to the second performance parameter of the heterostructure in the chemical property dimension includes: If the energy band of the heterostructure can pass through the Fermi level, it is determined that the heterostructure has good electronic conductivity; and / or If the adsorption energy of a single Li ion at a certain position in the heterostructure is less than a preset adsorption threshold, it is determined that the position in the heterostructure has stable adsorption; and / or If the diffusion barrier between the heterostructures is less than a preset barrier threshold, it is determined that the heterostructures have good ion migration performance; and / or If the theoretical voltage capacity of the heterostructure is greater than a preset capacity threshold, it is determined that the heterostructure has good capacitance performance; and / or If the open circuit voltage of the heterostructure is greater than a preset voltage threshold, it is determined that the heterostructure has good driving performance.

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