Cadmium telluride doped crystal interface evaluation method, system, equipment and medium

Abstract

The invention discloses a cadmium telluride doped crystal interface evaluation method, system, equipment and medium, the method comprises the following steps: obtaining a heterojunction crystal model, the heterojunction two-layer material of the heterojunction crystal model comprises a cadmium telluride material and a cadmium telluride doped material; obtaining a first low-index interface model based on low-index surface calculation of the heterogeneous crystal model; on the basis of configuration building of the first low-index interface model, a plurality of second low-index interface models are obtained, and each second low-index interface model corresponds to one stacking structure; obtaining a plurality of third low-index interface models based on relaxation calculation of each second low-index interface model; calculating the surface energy of each third low-index interface model to obtain a heterogeneous crystal interface model; and based on simulated stretching of the heterogeneous crystal interface model, obtaining a stretching failure position of the heterogeneous crystal interface model. The method fills the blank of interface performance research of the cadmium telluride doped crystal.

Description

Technical Field

[0001] The present invention relates to the technical field of solar thin film, and particularly to a method, system, device and medium for evaluating the interface of cadmium telluride doped crystals. Background Art

[0002] As an important semiconductor material, cadmium telluride shows great application potential in optoelectronic devices such as solar cells. It is of great significance to conduct doping research on cadmium telluride. At present, cadmium telluride doped with arsenic / bismuth / phosphorus and other materials has been successfully synthesized by various methods. The doped cadmium telluride exhibits a wider absorption spectrum range in optical properties. This characteristic helps to improve the photoelectric conversion efficiency of optoelectronic devices such as solar cells.

[0003] However, in the R & D process of cadmium telluride doped products, a large number of experiments are required to obtain R & D data, and then an optimized product formula can be obtained. In this process, the large amount of manpower and material resources invested has become an important factor in the difficulty of developing new processes and new product materials. A large number of repeated experiments not only consume time and resources, but may also lead to result deviations due to subtle differences in experimental conditions.

[0004] Therefore, it is necessary to propose a theoretical method to provide guidance for the experimental research of cadmium telluride doped products. Summary of the Invention

[0005] In order to solve the technical problem of repeated experiments caused by the lack of theoretical support in the R & D process of cadmium telluride doped products, the present invention provides a method, system, device and medium for evaluating the interface of cadmium telluride doped crystals.

[0006] In the first aspect, an embodiment of the present invention provides a method for evaluating the interface of cadmium telluride doped crystals, including:

[0007] Obtaining a heterojunction crystal model, where the two materials of the heterojunction of the heterojunction crystal model include a cadmium telluride material and a cadmium telluride doped material;

[0008] Based on the calculation of the low-index planes of the heterojunction crystal model, a first low-index interface model is obtained, where the low-index interface corresponding to the first low-index interface model is composed of the low-index plane with the lowest surface energy in the cadmium telluride material and the low-index plane with the lowest surface energy in the cadmium telluride doped material;

[0009] Based on the configuration construction of the first low-index interface model, a number of second low-index interface models are obtained, where each second low-index interface model corresponds to a stacking structure;

[0010] Based on the relaxation calculation of each of the second low-index interface models, a number of third low-index interface models are obtained, where each of the third low-index interface models is obtained by increasing the number of interface layers based on the corresponding second low-index interface model until a converged state is reached;

[0011] Based on the surface energy calculation of each of the third low-index interface models, a heterojunction crystal interface model is obtained, where the heterojunction crystal interface model is the third low-index interface model with the lowest surface energy;

[0012] Based on the simulated stretching of the heterojunction crystal interface model, the stretching failure position of the heterojunction crystal interface model is obtained.

[0013] Preferably, the obtaining of the first low-index interface model based on the calculation of the low-index planes of the heterojunction crystal model includes:

[0014] Using material simulation software to perform low-index plane calculation on the heterojunction crystal model to obtain the first low-index interface model.

[0015] Preferably, the obtaining of a number of second low-index interface models based on the configuration construction of the first low-index interface model includes:

[0016] Preprocessing the first low-index interface model and using material simulation software to perform stacking structure expansion on the preprocessed first low-index interface model to obtain a number of second low-index interface models.

[0017] Preferably, the preprocessing of the first low-index interface model includes:

[0018] Slicing the first low-index interface model and adding vacuum layers on both sides of the sliced first low-index interface model.

[0019] Preferably, the obtaining of a number of third low-index interface models based on the relaxation calculation of each of the second low-index interface models includes:

[0020] Based on the gradient layer increment of each of the second low-index interface models, a number of second low-index interface model sets are obtained, where each of the second low-index interface model sets includes a number of second low-index interface models with different numbers of layers;

[0021] Based on the relaxation calculation of each of the second low-index interface model sets, the layer number convergence result of each of the second low-index interface models is obtained;

[0022] Characterize the second low-index interface models in each of the second low-index interface model sets that match the layer number convergence result as the third low-index interface models.

[0023] Preferably, the obtaining of the heterojunction crystal interface model based on the surface energy calculation of each of the third-low-index interface models includes:

[0024] Based on the calculation of the polar surface energy of each of the third-low-index interface models, the third-low-index interface model with the lowest polar surface energy is characterized as the heterojunction crystal interface model.

[0025] Preferably, the obtaining of the tensile failure position of the heterojunction crystal interface model based on the simulated tension of the heterojunction crystal interface model includes:

[0026] Performing simulated tension on the heterojunction crystal interface model to obtain the stress-strain curve of the heterojunction crystal interface model;

[0027] Determining the tensile failure position of the heterojunction crystal interface model based on the stress-strain curve.

[0028] Preferably, the determining of the tensile failure position of the heterojunction crystal interface model based on the stress-strain curve includes:

[0029] If there is a maximum point on the stress-strain curve, it is determined that the maximum point corresponds to the tensile failure position of the heterojunction crystal interface model.

[0030] In a second aspect, an embodiment of the present invention provides a cadmium telluride doped crystal interface evaluation system, including:

[0031] A crystal model acquisition module, configured to acquire a heterojunction crystal model, where the two materials of the heterojunction of the heterojunction crystal model include a cadmium telluride material and a cadmium telluride doped material;

[0032] A low-index plane calculation module, configured to obtain a first low-index interface model based on the calculation of the low-index planes of the heterojunction crystal model, where the low-index interface corresponding to the first low-index interface model is composed of the low-index plane with the lowest surface energy in the cadmium telluride material and the low-index plane with the lowest surface energy in the cadmium telluride doped material;

[0033] A stacking structure expansion module, configured to obtain a plurality of second low-index interface models based on the configuration construction of the first low-index interface model, where each of the second low-index interface models corresponds to a stacking structure;

[0034] A relaxation calculation module, configured to obtain a plurality of third low-index interface models based on the relaxation calculation of each of the second low-index interface models, where each of the third low-index interface models is obtained by increasing the number of interface layers of the corresponding second low-index interface model until a convergence state is reached;

[0035] A surface energy calculation module, configured to obtain a heterojunction crystal interface model based on the surface energy calculation of each of the third low-index interface models, where the heterojunction crystal interface model is the third low-index interface model with the lowest surface energy;

[0036] A tensile simulation module, configured to obtain the tensile failure position of the heterojunction crystal interface model based on the simulated tensile of the heterojunction crystal interface model.

[0037] In a third aspect, an embodiment of the present invention provides a terminal device, including a processor, a memory, and a computer program stored in the memory and configured to be executed by the processor. When the processor executes the computer program, the above-mentioned cadmium telluride doped crystal interface evaluation method is implemented.

[0038] In a fourth aspect, an embodiment of the present invention provides a computer-readable storage medium, where the computer-readable storage medium includes a stored computer program. When the computer program runs, it controls the device where the computer-readable storage medium is located to execute the above-mentioned cadmium telluride doped crystal interface evaluation method.

[0039] Compared with the prior art, the cadmium telluride doped crystal interface evaluation method, system, device, and medium provided by the embodiments of the present invention have the beneficial effects that: for the first time, a calculation method for the cadmium telluride doped crystal interface is proposed. By determining the cadmium telluride crystal interface to be calculated and using software and formulas to calculate the output data, the failure position of the heterojunction interface can be predicted, reducing repeated experiments, saving a large amount of manpower and material resources, and providing both experimental verification and theoretical support in fields such as solar thin films. Description of the Drawings

[0040] Figure 1 is a schematic flowchart of a cadmium telluride doped crystal interface evaluation method according to an embodiment of the present invention;

[0041] Figure 2 is a schematic flowchart of obtaining a third low-index interface model based on relaxation calculation according to an embodiment of the present invention;

[0042] Figure 3 is a schematic flowchart of determining the tensile failure position based on simulated tensile according to an embodiment of the present invention;

[0043] Figure 4 is a schematic structural diagram of a cadmium telluride doped crystal interface evaluation system according to an embodiment of the present invention

[0044] Figure 5 is a schematic structural diagram of a terminal device according to an embodiment of the present invention. Detailed Embodiments

[0045] The following will further describe in detail the specific implementation manners of the present invention in conjunction with the accompanying drawings and embodiments. The following embodiments are used to illustrate the present invention, but are not intended to limit the scope of the present invention.

[0046] In the description of the present invention, it should be understood that the terms "first" and "second" etc. used in the present invention are used to distinguish different objects, rather than to describe a specific order.

[0047] In the description of the present invention, it should be noted that unless otherwise defined, all technical and scientific terms used in the present invention have the same meaning as commonly understood by those skilled in the art. The terms used in the specification of the present invention are only for the purpose of describing specific embodiments, and are not intended to limit the present invention. For those of ordinary skill in the art, the specific meanings of the above terms in the present invention can be understood according to specific circumstances.

[0048] As Figure 1 shown, an embodiment of the present invention provides a method for evaluating the interface of cadmium telluride doped crystals, including the steps of:

[0049] S1. Obtain a heterojunction crystal model;

[0050] The heterojunction crystal model is constructed by using material simulation software or imported from a crystal database. Among them, the two materials of the heterojunction of the heterojunction crystal model include cadmium telluride material and cadmium telluride doped material.

[0051] Specifically, in this embodiment, the Materials Studio (MS) software is used to construct the heterojunction crystal model, and the two materials of the heterojunction include cadmium telluride (CdTe) material and cadmium telluride doped (Cd3As2) material.

[0052] It should be noted that the heterojunction crystal model is an optimized crystal model. Select a crystal model, set appropriate range parameters, select the generalized gradient density functional suitable for metal material calculations, and optimize the crystal model. Specifically, determine the physical and chemical properties of the material by referring to the literature, and determine the main parameters, including but not limited to the function used in the calculation, the cut-off energy, the energy convergence accuracy, and the Brillouin zone K-point integration path. All functions used in the MS software can be used for calculations. The specific function selection is generally based on comparing with the experimental lattice constant after optimization, and selecting the function with a value close to the experimental value for calculation; the cut-off energy needs to be set with a reference value of an equal-proportion gradient until the best value is selected after the calculation converges, or the system reference value can also be used; the energy convergence accuracy can be set independently according to the calculation accuracy requirements, and the system can give a reference value; the Brillouin zone K-point integration path can refer to the literature, and there are corresponding paths for 14 lattices in the seven crystal systems. The appropriate density functional is selected by comparing with the experimental values. Generally, the unit cell can be quickly optimized, and the lattice constant of the calculation is compared with the experimental one. After the crystal structure is optimized and calculated with the selected function, the atomic positions and the unit cell volume will be more stable, tending to a lower free energy, which is beneficial to the accuracy of the calculation data.

[0053] Furthermore, use a material simulation software to calculate the elastic modulus of the heterojunction crystal model, and obtain the Young's modulus and Poisson's ratio of the heterojunction crystal model. Specifically, in this embodiment, the MS software is used to select the elastic calculation function for the optimized heterojunction crystal model, set the parameters, and the parameters given by the system can be used for calculation. The calculation results are in the result file after output.

[0054] S2. Based on the calculation of the low-index planes of the heterojunction crystal model, obtain the first low-index interface model;

[0055] Use a material simulation software to perform low-index plane calculations on the heterojunction crystal model to obtain the first low-index interface model. Among them, the low-index interface corresponding to the first low-index interface model is composed of the low-index plane with the lowest surface energy in the cadmium telluride material and the low-index plane with the lowest surface energy in the cadmium telluride doped material. Specifically, in this embodiment, the MS software is used to select the heterojunction crystal model, and the Morphology Calculation module is used to perform low-index plane calculations on the heterojunction crystal model to obtain the low-index plane with the lowest surface energy in the cadmium telluride material and the low-index plane with the lowest surface energy in the cadmium telluride doped material. The crystal plane with a lower surface energy is more likely to be exposed during crystal growth. The intensity of each diffraction peak in the X-ray diffraction (XRD) pattern is positively correlated with the exposure degree of the corresponding crystal plane. The theoretically calculated dominant exposed plane should be consistent with the trend of the XRD peak intensity. The reliability of the theoretical calculation can be confirmed by comparing with the low-index planes obtained from the XRD experimental detection in the literature.

[0056] S3. Based on the configuration construction of the first low-index interface model, obtain several second low-index interface models;

[0057] Preprocess the first low-index interface model, and use material simulation software to expand the stacking structure of the preprocessed first low-index interface model to obtain a number of second low-index interface models. Among them, each second low-index interface model corresponds to a stacking structure.

[0058] Specifically, preprocessing the first low-index interface model includes: slicing the first low-index interface model and adding vacuum layers on both sides of the sliced first low-index interface model. The slicing operation is to intercept the determined low-index interface from the entire crystal model to form a relatively independent interface model. Adding vacuum layers with a certain thickness on both sides of the sliced interface model is to enable the optimized atomic positions of the constructed crystal interface model to find the most stable and lowest-energy positions. Among them, the thickness of the vacuum layer added in this embodiment is 15 angstroms.

[0059] Furthermore, preprocessing the first low-index interface model also includes: for the first low-index interface model with vacuum layers added, select appropriate calculation parameters to optimize the first low-index interface model. Among them, the parameters mainly involve calculation accuracy and convergence, and the optimal values can be determined by referring to the literature or through calculations. Optimization is to make the model more stable, that is, in the lowest-energy state, so that the calculation results are more accurate.

[0060] Furthermore, the properties of materials largely depend on the arrangement of their atoms, that is, the stacking structure. For low-index interfaces, different stacking structures will result in different physical and chemical properties of the interfaces. The principle of stacking structure expansion includes first confirming the symmetry of the model after slicing along the low-index plane, and then establishing interface models with different atomic ratio end faces according to the number of symmetry layers. Based on the above principle, this embodiment uses the MS software to systematically construct different stacking structures of the first low-index interface model, laying a foundation for further in-depth study of the physical and chemical properties of the interfaces.

[0061] S4. Based on the relaxation calculation of each second low-index interface model, obtain a number of third low-index interface models;

[0062] Specifically, as Figure 2 shown, step S4 includes:

[0063] S401. Based on the gradient layer increase of each second low-index interface model, obtain a number of second low-index interface model sets;

[0064] Starting from a basic second low-index interface model, gradually increase the number of interface layers according to a certain gradient to construct a series of second low-index interface models with different numbers of layers. That is to say, each second low-index interface model set includes a number of second low-index interface models with different numbers of layers.

[0065] Starting from the second layer, one layer is added each time, and the second lowest-index interface models with three layers, four layers, five layers, etc. are constructed in sequence. Gradually increasing the number of layers is conducive to studying the influence of the number of interface layers on interface stability and performance.

[0066] S402. Based on the relaxation calculation of each set of second lowest-index interface models, obtain the layer convergence result of each second lowest-index interface model;

[0067] As the number of interface layers increases, properties such as the energy and structure of the second lowest-index interface model will change. When the number of layers increases to a certain extent, these property changes will gradually tend to be stable, that is, reach the convergence state. By performing relaxation calculations on interface models with different numbers of layers in each set of second lowest-index interface models, the layer convergence result corresponding to the second lowest-index interface model can be determined.

[0068] Specifically, the layer convergence of the second lowest-index interface model is expressed by the following formula:

[0069]

[0070] where Δd ij represents the change value of the distance between the i-th layer and the j-th layer on the surface after relaxation, d ij represents the distance between the i-th layer and the j-th layer on the surface after relaxation, and d ij,bulk represents the distance between the i-th layer and the j-th layer in the bulk. It should be noted that the smaller the absolute value of Δd ij , the more stable it is, that is, it reaches convergence, and a relatively stable model is selected from a set of models. When Δd ij tends to 0, it indicates that the interface model is stable and will not shrink or expand, and a stable layer model can be determined; when the value of Δd ij is negative, it indicates that the surface layer spacing shrinks after sufficient relaxation; when the value of Δd ij is positive, it indicates that the surface layer spacing expands after sufficient relaxation.

[0071] S403. Characterize the second lowest-index interface model that matches the layer convergence result in each set of second lowest-index interface models as the third lowest-index interface model.

[0072] It can be understood that each third lowest-index interface model is obtained by increasing the number of interface layers of the corresponding second lowest-index interface model to reach the convergence state.

[0073] S5. Based on the surface energy calculation of each third lowest-index interface model, obtain the heterojunction crystal interface model;

[0074] Based on the calculation of the polar surface energy for each of the third-lowest index interface models, the third-lowest index interface model with the lowest polar surface energy is characterized as the heterojunction crystal interface model. That is to say, the heterojunction crystal interface model is the third-lowest index interface model with the lowest surface energy.

[0075] The process of surface energy calculation is specifically described as follows:

[0076] The surface energy of the interface model is divided into a polar interface and a non-polar interface. Among them, the polar surface energy can be expressed by the following formula:

[0077]

[0078] Among them, E interface represents the surface energy of the surface model, E slab represents the total energy of the surface model, N x and N y respectively represent the number of x atoms and y atoms in the surface model, μ x and μ y respectively represent the chemical potentials of x atoms and y atoms in the surface model, μ x and μ y are both unknown values, A represents the surface area of the surface model, P, V, T, and S respectively represent the pressure, volume, temperature, and entropy of the surface model. At 0K or low temperatures, the PV and TS terms can be ignored.

[0079] The total chemical potential of the crystal cell bulk phase The formation enthalpy and the chemical potentials of x atoms and y atoms in the crystal cell, μ x and μ y , the chemical potential of x elemental substance and the chemical potential of y elemental substance have the following relationship:

[0080]

[0081] Among them, Na and Nb respectively represent the number of x atoms and y atoms in the crystal cell. Substituting this formula into the calculation formula of the polar surface energy, the value range of the polar surface energy of the interface model can be solved.

[0082] Furthermore, the interface adhesion work of the heterojunction crystal interface model is calculated using the following formula:

[0083]

[0084] Among them, W ad represents the interface adhesion work, represents the total energy of the cadmium telluride material surface model in the heterojunction crystal interface model, Represents the total energy of the surface model of the cadmium telluride doped material in the heterojunction crystal interface model. Represents the total energy of the heterojunction crystal interface model, and A represents the surface area of the heterojunction crystal interface model.

[0085] S6. Based on the simulated tensile of the heterojunction crystal interface model, the tensile failure position of the heterojunction crystal interface model is obtained.

[0086] Specifically, as Figure 3 shown, step S6 includes:

[0087] S601. Perform simulated tensile on the heterojunction crystal interface model to obtain the stress-strain curve of the heterojunction crystal interface model.

[0088] By changing the strain of the heterojunction crystal interface model and fixing the crystal axis to perform relaxation calculation to obtain the crystal axis stress value after convergence of the model and the mutual change between the atoms of the model, thereby obtaining the stress-strain curve of the heterojunction crystal interface model.

[0089] Specifically, in this embodiment, it is defined that the heterojunction crystal interface model deforms along the c-axis direction, focusing on the stress response in the c-axis direction, thereby constructing the stress-strain curve.

[0090] Furthermore, the tensile interface stress-strain formula is as follows:

[0091]

[0092] Among them, ε represents the normal strain of the interface model, l represents the c-axis lattice constant after interface modification, l0 represents the original c-axis lattice constant of the interface, δ represents the strain of the interface model, E represents the total energy of interface structure relaxation, and V(ε) represents the volume of the interface model when the interface reaches ε. It should be noted that when the interface is uniaxially normally stretched, δ = ε.

[0093] S602. Determine the tensile failure position of the heterojunction crystal interface model based on the stress-strain curve.

[0094] The stress-strain curve obtains the corresponding stress by increasing the strain. When the stress reaches the tensile limit, after the stress reaches the maximum value, it decreases or rapidly decreases, and it is considered that interface failure occurs. Then, for the model optimized with this deformation amount, atomic displacement will occur in the crystal interface to form a shear plane. Therefore, if there is a maximum point in the stress-strain curve, it is determined that the maximum point corresponds to the tensile failure position of the heterojunction crystal interface model.

[0095] An evaluation method for the interface of cadmium telluride doped crystals according to an embodiment of the present invention first proposes a calculation method for the interface of cadmium telluride doped crystals. By determining the cadmium telluride crystal interface to be calculated and using software and formulas to calculate the output data, it is possible to predict the failure position of the heterojunction interface, reduce repeated experiments, save a large amount of manpower and material resources, and provide both experimental verification and theoretical support in fields such as solar thin films.

[0096] Based on the above-mentioned evaluation method for the interface of cadmium telluride doped crystals, as Figure 4 shown, an embodiment of the present invention provides an evaluation system for the interface of cadmium telluride doped crystals, including:

[0097] A crystal model acquisition module 1 for acquiring a heterojunction crystal model, where the two materials of the heterojunction of the heterojunction crystal model include cadmium telluride material and cadmium telluride doped material;

[0098] A low-index plane calculation module 2 for obtaining a first low-index interface model based on the calculation of the low-index planes of the heterojunction crystal model, where the low-index interface corresponding to the first low-index interface model is composed of the low-index plane with the lowest surface energy in the cadmium telluride material and the low-index plane with the lowest surface energy in the cadmium telluride doped material;

[0099] A stacking structure expansion module 3 for obtaining a number of second low-index interface models based on the configuration construction of the first low-index interface model, where each second low-index interface model corresponds to a stacking structure;

[0100] A relaxation calculation module 4 for obtaining a number of third low-index interface models based on the relaxation calculation of each second low-index interface model, where each third low-index interface model is obtained by increasing the number of interface layers of the corresponding second low-index interface model until a convergence state is reached;

[0101] A surface energy calculation module 5 for obtaining a heterojunction crystal interface model based on the surface energy calculation of each third low-index interface model, where the heterojunction crystal interface model is the third low-index interface model with the lowest surface energy;

[0102] A tensile simulation module 6 for obtaining the tensile failure position of the heterojunction crystal interface model based on the simulated tensile of the heterojunction crystal interface model.

[0103] It should be noted that each module in the above cadmium telluride doped crystal interface evaluation system can be implemented in whole or in part by software, hardware, and their combinations. Each of the above modules can be embedded in the processor of the computer device in hardware form or be independent of it, or can be stored in the memory of the computer device in software form, so that the processor can call and execute the operations corresponding to each of the above modules. For the specific limitations of a cadmium telluride doped crystal interface evaluation system, refer to the limitations of a cadmium telluride doped crystal interface evaluation method in the above text. The two have the same functions and effects, and will not be elaborated here.

[0104] The present invention also provides a terminal device, which includes:

[0105] a processor, a memory, and a bus;

[0106] The bus is used to connect the processor and the memory;

[0107] The memory is used to store operation instructions;

[0108] The processor is used to execute instructions by calling the operation instructions, so that the processor can execute the operations corresponding to the above cadmium telluride doped crystal interface evaluation method of the present invention.

[0109] In an alternative, a terminal device is provided, as Figure 5 shown, Figure 5 The terminal device 5000 shown includes a processor 5001 and a memory 5003. Among them, the processor 5001 and the memory 5003 are connected, such as connected through a bus 5002. Optionally, the terminal device 5000 may further include a transceiver 5004. It should be noted that in practical applications, the transceiver 5004 is not limited to one, and the structure of the terminal device 5000 does not constitute a limitation to the present invention.

[0110] The processor 5001 can be a CPU, a general-purpose processor, a DSP, an ASIC, an FPGA, or other programmable logic devices, transistor logic devices, hardware components, or any combination thereof. It can implement or execute various exemplary logical blocks, modules, and circuits described in combination with the disclosed content of the present invention. The processor 5001 can also be a combination that realizes computing functions, such as a combination including one or more microprocessors, a combination of a DSP and a microprocessor, etc.

[0111] The bus 5002 may include a path for transmitting information between the above components. The bus 5002 can be a PCI bus or an EISA bus, etc. The bus 5002 can be divided into an address bus, a data bus, a control bus, etc. For the sake of convenience of representation, Figure 5 only a thick line is shown in, but it does not mean that there is only one bus or one type of bus.

[0112] The memory 5003 can be a ROM or other type of static storage device that can store static information and instructions, a RAM or other type of dynamic storage device that can store information and instructions, or an EEPROM, a CD-ROM, or other optical disc storage, optical disc storage (including compact discs, laser discs, optical discs, digital versatile discs, Blu-ray discs, etc.), magnetic disk storage media, or other magnetic storage devices, or any other medium that can be used to carry or store the desired program code in the form of instructions or data structures and can be accessed by a computer, but is not limited thereto.

[0113] The memory 5003 is used to store the application program code for implementing the solution of the present invention and is controlled by the processor 5001 to execute. The processor 5001 is used to execute the application program code stored in the memory 5003 to implement the content shown in any of the foregoing methods.

[0114] Among them, the terminal device includes but is not limited to: mobile terminals such as mobile phones, laptop computers, digital broadcast receivers, PDAs (Personal Digital Assistants), PADs (tablet computers), PMPs (portable multimedia players), in-vehicle terminals (such as in-vehicle navigation terminals), etc., and fixed terminals such as digital TVs, desktop computers, etc.

[0115] The present invention also provides a computer-readable storage medium, on which a computer program is stored, and when the program is executed by a processor, it implements the above-mentioned cadmium telluride doped crystal interface evaluation method of the present invention.

[0116] The present invention also provides a computer-readable storage medium, on which a computer program is stored, and when it runs on a computer, it enables the computer to execute the corresponding content in the foregoing method.

[0117] In addition, the present invention also proposes a computer-readable storage medium, on which a computer program is stored, and when the program is executed by a processor, it implements the steps of the above method.

[0118] In summary, the embodiments of the present invention provide a cadmium telluride doped crystal interface evaluation method, system, device, and medium. For the first time, a calculation method for the cadmium telluride doped crystal interface is proposed. By determining the cadmium telluride crystal interface to be calculated and using software and formulas to calculate the output data, it is possible to predict the failure position of the heterojunction interface, reduce repeated experiments, save a large amount of manpower and material resources, and provide both experimental verification and theoretical support in fields such as solar thin films.

[0119] Each embodiment in this specification is described in a progressive manner. For parts that are the same or similar in each embodiment, reference can be made to each other. Each embodiment focuses on the differences from other embodiments. It should be noted that the technical features of the above embodiments can be combined arbitrarily. For the sake of concise description, not all possible combinations of the technical features in the above embodiments are described. However, as long as there is no contradiction in the combination of these technical features, it should be considered as the scope recorded in this specification.

[0120] The above are only the preferred embodiments of the present invention. It should be pointed out that for those of ordinary skill in the art in this technical field, without departing from the technical principle of the present invention, several improvements and replacements can still be made, and these improvements and replacements should also be regarded as the protection scope of the present invention.

Claims

1. A method for evaluating the interface of a cadmium telluride-doped crystal, characterized in that: include: Acquire a heterogeneous crystal model, wherein the heterojunction two-layer material of the heterogeneous crystal model includes a cadmium telluride material and a cadmium telluride doped material; Based on the calculation of the low-index surface of the heterogeneous crystal model, a first low-index interface model is obtained, wherein the low-index interface corresponding to the first low-index interface model is composed of the low-index surface with the lowest surface energy in the cadmium telluride material and the low-index surface with the lowest surface energy in the cadmium telluride-doped material; Based on the configuration construction of the first low-index interface model, a plurality of second low-index interface models are obtained, wherein each of the second low-index interface models corresponds to a stacking structure; Based on the relaxation calculation of each of the second low-index interface models, a plurality of third low-index interface models are obtained, wherein each of the third low-index interface models is obtained by increasing the number of interface layers to reach a convergence state based on the corresponding second low-index interface model; Based on the surface energy calculation of each of the third low-index interface models, a heterogeneous crystal interface model is obtained, wherein the heterogeneous crystal interface model is the third low-index interface model with the lowest surface energy; Based on the simulated stretching of the heterogeneous crystal interface model, the tensile failure position of the heterogeneous crystal interface model is obtained.

2. The method for evaluating the interface of cadmium telluride-doped crystals according to claim 1, characterized in that: The first low-index interface model is obtained based on the low-index surface calculation of the heterogeneous crystal model, including: The material simulation software is used to perform low-index surface calculation on the heterogeneous crystal model to obtain a first low-index interface model.

3. The method for evaluating the interface of cadmium telluride-doped crystals according to claim 1, characterized in that: Based on the configuration construction of the first low-index interface model, a plurality of second low-index interface models are obtained, including: The first low-index interface model is preprocessed, and the stacking structure of the preprocessed first low-index interface model is expanded using material simulation software to obtain a plurality of second low-index interface models.

4. The method for evaluating the interface of cadmium telluride-doped crystals according to claim 3, characterized in that: The preprocessing of the first low-index interface model comprises: The first low-index interface model is sliced, and vacuum layers are added on both sides of the sliced ​​first low-index interface model.

5. The method for evaluating the interface of cadmium telluride-doped crystals according to claim 1, characterized in that: Based on the relaxation calculation of each of the second low-index interface models, a plurality of third low-index interface models are obtained, including: Based on the gradient layer addition of each of the second low-index interface models, a plurality of second low-index interface model sets are obtained, wherein each of the second low-index interface model sets includes a plurality of second low-index interface models with different numbers of layers; Based on the relaxation calculation of each set of the second low-index interface models, a layer number convergence result of each of the second low-index interface models is obtained; The second low-index interface model matching the layer number convergence result in each set of the second low-index interface models is characterized as a third low-index interface model.

6. The method for evaluating the interface of cadmium telluride doped crystal according to claim 1, characterized in that: The heterogeneous crystal interface model is obtained based on the surface energy calculation of each of the third low-index interface models, including: Based on the calculation of the polar surface energy of each of the third low-index interface models, the third low-index interface model with the lowest polar surface energy is characterized as a heterogeneous crystalline interface model.

7. The method for evaluating the interface of cadmium telluride-doped crystals according to claim 1, characterized in that: The method of obtaining the tensile failure position of the heterogeneous crystal interface model based on the simulated tensile test of the heterogeneous crystal interface model comprises: Performing simulated stretching on the heterogeneous crystal interface model to obtain a stress-strain curve of the heterogeneous crystal interface model; The tensile failure position of the heterogeneous crystal interface model is determined based on the stress-strain curve.

8. The method for evaluating the interface of cadmium telluride-doped crystals according to claim 7, characterized in that: The step of determining the tensile failure position of the heterogeneous crystal interface model based on the stress-strain curve comprises: If there is a maximum point on the stress-strain curve, it is determined that the maximum point corresponds to the tensile failure position of the heterogeneous crystal interface model.

9. A cadmium telluride doped crystal interface evaluation system, characterized in that: include: A crystal model acquisition module, used for acquiring a heterogeneous crystal model, wherein the heterojunction two-layer material of the heterogeneous crystal model includes a cadmium telluride material and a cadmium telluride doped material; A low-index surface calculation module, configured to obtain a first low-index interface model based on the low-index surface calculation of the heterogeneous crystal model, wherein the low-index interface corresponding to the first low-index interface model is composed of a low-index surface with the lowest surface energy in the cadmium telluride material and a low-index surface with the lowest surface energy in the cadmium telluride-doped material; A stacking structure expansion module, used to obtain a plurality of second low-index interface models based on the configuration construction of the first low-index interface model, wherein each of the second low-index interface models corresponds to a stacking structure; A relaxation calculation module, used for obtaining a plurality of third low-index interface models based on relaxation calculation of each of the second low-index interface models, wherein each of the third low-index interface models is obtained by increasing the number of interface layers to reach a convergence state based on the corresponding second low-index interface model; A surface energy calculation module, configured to obtain a heterogeneous crystal interface model based on the surface energy calculation of each of the third low-index interface models, wherein the heterogeneous crystal interface model is the third low-index interface model with the lowest surface energy; The stretching simulation module is used to obtain the tensile failure position of the heterogeneous crystal interface model based on the simulated stretching of the heterogeneous crystal interface model.

10. A terminal device, characterized in that: The invention comprises a processor, a memory, and a computer program stored in the memory and configured to be executed by the processor, wherein the processor implements the cadmium telluride doped crystal interface evaluation method according to any one of claims 1 to 8 when executing the computer program.

11. A computer-readable storage medium, characterized in that: The computer-readable storage medium includes a stored computer program, wherein when the computer program is executed, the device where the computer-readable storage medium is located is controlled to execute the cadmium telluride doped crystal interface evaluation method according to any one of claims 1 to 8.

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