Method, apparatus, device and medium for determining preparation conditions of two-dimensional materials

Abstract

The present application discloses a method, apparatus, device and medium for determining preparation conditions of two-dimensional materials, which are applied to the field of two-dimensional material preparation. The determination method includes: obtaining target characteristic parameters of a target doped two-dimensional material, and constructing a target material model according to the target doped two-dimensional material; determining initial irradiation conditions and simulated characteristic parameters corresponding to the target material model based on a preset ion irradiation simulation software; when the simulated characteristic parameters are the same as the target characteristic parameters, taking the initial irradiation conditions as the target preparation conditions of the target doped two-dimensional material; when the simulated characteristic parameters are different from the target characteristic parameters, modifying the initial irradiation conditions based on the differential irradiation conditions corresponding to the difference until the simulated characteristic parameters corresponding to the modified irradiation conditions are the same as the target characteristic parameters, and taking the modified irradiation conditions as the target preparation conditions. It can be seen that the method provided by the present application can assist in determining the conditions of ion irradiation set by experimental simulation and achieve high-quality preparation of materials.

Description

Technical Field

[0001] The present application relates to the field of two-dimensional material preparation, and particularly to a method, device, equipment and medium for determining the preparation conditions of two-dimensional materials. Background Art

[0002] Two-dimensional materials are a general term for materials with a characteristic scale in the nanometer range in a certain dimension. By doping two-dimensional materials, the electrical properties of the materials can be regulated, and thus the fabrication of PN junctions can be achieved. Ion irradiation is an effective method for realizing the doping of two-dimensional materials.

[0003] However, the implementation cost of ion irradiation experiments on two-dimensional materials is relatively high. Obtaining ideal experimental conditions through computational simulation is a very efficient auxiliary means. Therefore, in the actual material preparation process, it is necessary to explore suitable irradiation conditions for specific (with specific physical and chemical properties, specific doping concentrations and structures) target materials, so as to prepare high-quality materials.

[0004] Currently, the ion irradiation simulation software for two-dimensional materials (The Ion Irradiation on 2DMatter, I2DM) is usually used to simulate the ion irradiation of two-dimensional materials with specific doping concentrations. I2DM can simulate the formation and evolution process of defects in the target material according to the set irradiation conditions (including the type of incident ions, the energy of incident ions, the incident angle, the irradiation intensity, and the irradiation time), and statistically analyze the defect results in the target material after irradiation. By continuously modifying the irradiation conditions to make the simulation effect reach the best, but when there are many parameters of the irradiation conditions, it is impossible to determine which type of parameter in the irradiation conditions to modify and the modification amplitude. Therefore, a large number of trial-and-error experiments are required throughout the simulation process, thus increasing the cost.

[0005] In view of the above technologies, seeking a method for determining the preparation conditions of two-dimensional materials is an urgent problem to be solved by those skilled in the art. Summary of the Invention

[0006] The purpose of the present application is to provide a method, device, equipment and medium for determining the preparation conditions of two-dimensional materials, which can solve the cost problem brought by making the simulation effect reach the best by modifying simulation parameters in the prior art.

[0007] To solve the above technical problems, on the one hand, the present application provides a method for determining the preparation conditions of two-dimensional materials, including:

[0008] Obtain the target characteristic parameters of the target doped two-dimensional material, and construct a target material model according to the target doped two-dimensional material;

[0009] Determine the initial irradiation conditions and the simulation characteristic parameters corresponding to the target material model based on the preset ion irradiation simulation software;

[0010] When the simulated characteristic parameters are the same as the target characteristic parameters, the initial irradiation conditions are taken as the target preparation conditions for the target doped two-dimensional material;

[0011] When the simulated characteristic parameters are different from the target characteristic parameters, the initial irradiation conditions are modified based on the differential irradiation conditions corresponding to the differences until the simulated characteristic parameters corresponding to the modified irradiation conditions are the same as the target characteristic parameters, and the modified irradiation conditions are taken as the target preparation conditions.

[0012] Preferably, it further includes:

[0013] Repeat the steps of determining the simulated characteristic parameters corresponding to the initial irradiation conditions and the target material model based on the preset ion irradiation simulation software to obtain multiple groups of simulated characteristic parameters;

[0014] Determine the initial preparation conditions of the target doped two-dimensional material corresponding to multiple groups of simulated characteristic parameters;

[0015] Obtain the average preparation conditions among multiple groups of initial preparation conditions, and take the average preparation conditions as the target preparation conditions.

[0016] Preferably, it further includes:

[0017] When the simulated characteristic parameters are the same as the target characteristic parameters, determine the corresponding relationship between the initial irradiation conditions and the target characteristic parameters;

[0018] Draw a relationship curve based on the corresponding relationship between the initial irradiation conditions and the target characteristic parameters, so as to determine the amplitude of modifying the initial irradiation conditions according to the relationship curve.

[0019] Preferably, the target characteristic parameters include: target characteristic parameters and target doping, spatial parameters;

[0020] Among them, the target characteristic parameters include: target doping concentration and target vacancy defect concentration; the target doping, spatial parameters include: target vacancy defect generation ability parameter, target substitution doping ability parameter, and target interstitial doping ability parameter;

[0021] Correspondingly, the simulated characteristic parameters include: simulated characteristic parameters and simulated doping, spatial parameters;

[0022] Among them, the simulated characteristic parameters include: simulated doping concentration and simulated vacancy defect concentration; the simulated doping, spatial parameters include: simulated vacancy defect generation ability parameter, simulated substitution doping ability parameter, and simulated interstitial doping ability parameter.

[0023] Preferably, the initial irradiation conditions include: variable irradiation conditions and non-variable irradiation conditions;

[0024] Among them, the variable irradiation conditions include: initial irradiation time and initial incident ion energy;

[0025] The non-variable irradiation conditions include: the initial ion species, the initial irradiation angle, and the initial irradiation intensity.

[0026] Preferably, when the simulated characteristic parameters are different from the target characteristic parameters, the initial irradiation conditions are modified based on the differential irradiation conditions corresponding to the differences, including:

[0027] If the simulated vacancy defect generation ability parameter, the simulated substitution doping ability parameter, and the simulated interstitial doping ability parameter are all different from the corresponding target vacancy defect generation ability parameter, target substitution doping ability parameter, and target interstitial doping ability parameter, the initial incident ion energy is modified based on the differential incident ion energy corresponding to the differences.

[0028] Preferably, when the simulated characteristic parameters are different from the target characteristic parameters, the initial irradiation conditions are modified based on the differential irradiation conditions corresponding to the differences, including:

[0029] If the simulated doping concentration and the simulated vacancy defect concentration are both different from the corresponding target doping concentration and target vacancy defect concentration, the initial irradiation time is modified based on the differential irradiation time corresponding to the differences.

[0030] On the other hand, the present application also provides a device for determining the preparation conditions of two-dimensional materials, including:

[0031] An acquisition module, configured to acquire the target characteristic parameters of the target doped two-dimensional material and construct a target material model according to the target doped two-dimensional material;

[0032] A determination module, configured to determine the simulated characteristic parameters corresponding to the initial irradiation conditions and the target material model based on a preset ion irradiation simulation software;

[0033] A first preparation condition determination module, configured to use the initial irradiation conditions as the target preparation conditions of the target doped two-dimensional material when the simulated characteristic parameters are the same as the target characteristic parameters;

[0034] A second preparation condition determination module, configured to modify the initial irradiation conditions based on the differential irradiation conditions corresponding to the differences when the simulated characteristic parameters are different from the target characteristic parameters, until the simulated characteristic parameters corresponding to the modified irradiation conditions are the same as the target characteristic parameters, and use the modified irradiation conditions as the target preparation conditions.

[0035] On the other hand, the present application also provides an electronic device, including a memory for storing a computer program;

[0036] A processor, configured to implement the steps of the method for determining the preparation conditions of two-dimensional materials as described above when executing the computer program.

[0037] On the other hand, the present application also provides a computer-readable storage medium, on which a computer program is stored. When the computer program is executed by a processor, the steps of the method for determining the preparation conditions of the two-dimensional material described above are implemented.

[0038] A method for determining the preparation conditions of a two-dimensional material provided by the present application includes: obtaining target characteristic parameters of a target doped two-dimensional material, and constructing a target material model based on the target doped two-dimensional material; determining initial irradiation conditions and simulation characteristic parameters corresponding to the target material model based on a preset ion irradiation simulation software; when the simulation characteristic parameters are the same as the target characteristic parameters, taking the initial irradiation conditions as the target preparation conditions of the target doped two-dimensional material; when the simulation characteristic parameters are different from the target characteristic parameters, modifying the initial irradiation conditions based on the differential irradiation conditions corresponding to the difference until the simulation characteristic parameters corresponding to the modified irradiation conditions are the same as the target characteristic parameters, and taking the modified irradiation conditions as the target preparation conditions. The present application correctly considers the target material model corresponding to the target doped two-dimensional material through the preset ion irradiation simulation software, thereby improving the prediction accuracy of the subsequent simulation process. At the same time, the present application determines the irradiation conditions that need to be adjusted according to the difference between the simulation characteristic parameters and the target characteristic parameters, thereby greatly reducing the cost problem caused by a large number of simulation experiments. It can be seen that the method provided by the present application can assist in determining the ion irradiation conditions set in the experimental simulation and achieve high-quality preparation of materials. Description of the Drawings

[0039] In order to more clearly illustrate the embodiments of the present application, the drawings required for use in the embodiments will be briefly introduced below. Obviously, the drawings in the following description are only some embodiments of the present application. For those of ordinary skill in the art, other drawings can be obtained based on these drawings without creative efforts.

[0040] Figure 1 It is a flowchart of a method for determining the preparation conditions of a two-dimensional material provided by an embodiment of the present application;

[0041] Figure 2 It is a schematic diagram of the relationship between the ability parameter and the incident ion energy provided by an embodiment of the present application;

[0042] Figure 3 It is a schematic diagram of the relationship between the concentration parameter and the irradiation time provided by an embodiment of the present application;

[0043] Figure 4 It is a module diagram of a device for determining the preparation conditions of a two-dimensional material provided by an embodiment of the present application;

[0044] Figure 5 It is a structural diagram of an electronic device provided by another embodiment of the present application. Detailed Embodiments

[0045] The following will clearly and completely describe the technical solutions in the embodiments of the present application with reference to the accompanying drawings in the embodiments of the present application. Obviously, the described embodiments are only a part of the embodiments of the present application, rather than all the embodiments. Based on the embodiments in the present application, all other embodiments obtained by those of ordinary skill in the art without creative efforts belong to the protection scope of the present application.

[0046] The core of the present application is to provide a method, device, equipment and medium for determining the preparation conditions of two-dimensional materials.

[0047] In order to enable those skilled in the art to better understand the solutions of the present application, the following will further elaborate on the present application in conjunction with the accompanying drawings and specific implementation manners.

[0048] Figure 1 The figure is a flowchart of a method for determining the preparation conditions of two-dimensional materials provided by an embodiment of the present application. As shown in the figure, it includes the following steps:

[0049] S10: Obtain the target characteristic parameters of the target doped two-dimensional material, and construct a target material model according to the target doped two-dimensional material.

[0050] In a specific embodiment, as the material to be finally prepared, the main preparation process of the target doped two-dimensional material is relatively cumbersome. Therefore, before preparing the target doped two-dimensional material, simulation experiments need to be carried out. Since the final determination of whether the experimental results meet the expectations is mainly based on the comparison of the simulated characteristic parameters and the target characteristic parameters in the experimental results, before the simulation, the target characteristic parameters corresponding to the target doped two-dimensional material need to be obtained. At the same time, since the present application is about the preparation method of two-dimensional materials, the structure corresponding to the target doped two-dimensional material needs to be fully considered during the simulation experiment. Therefore, before the simulation, a target material model corresponding to the target doped two-dimensional material needs to be constructed to improve the final simulation accuracy.

[0051] S11: Determine the initial irradiation conditions and the simulated characteristic parameters corresponding to the target material model based on the preset ion irradiation simulation software.

[0052] In a specific embodiment, during the experimental simulation of the target doped two-dimensional material, a set of initial irradiation conditions needs to be preset as the conditions for the first simulation. Then, in the currently set initial irradiation conditions and the target material model corresponding to the target doped two-dimensional material, the preset ion irradiation simulation software is used to simulate it, and the simulated characteristic parameters corresponding to the current simulation situation are obtained after the simulation ends.

[0053] Among them, the preset ion irradiation simulation software is an ion irradiation simulation software for two-dimensional materials, which can simulate the ion irradiation effect of two-dimensional materials and give the statistical results of ion irradiation. Specifically, the preset ion irradiation simulation software can simulate the formation and evolution process of defects in the target material model according to the set initial irradiation conditions (including the type of incident ions, incident ion energy, incident angle, irradiation intensity, irradiation time, etc.), and count the defect results in the target material after irradiation. As an option, I2DM can be selected.

[0054] S12: When the simulation characteristic parameters are the same as the target characteristic parameters, the initial irradiation conditions are used as the target preparation conditions for the target doped two-dimensional material.

[0055] S13: When the simulation characteristic parameters are different from the target characteristic parameters, the initial irradiation conditions are modified based on the differential irradiation conditions corresponding to the differences until the simulation characteristic parameters corresponding to the modified irradiation conditions are the same as the target characteristic parameters, and the modified irradiation conditions are used as the target preparation conditions.

[0056] In a specific embodiment, since the final simulation effect is determined by comparing the simulation characteristic parameters with the target characteristic parameters, when the simulation characteristic parameters are the same as the target characteristic parameters, it means that in the current simulation process, the simulation result obtained by simulating according to the initially set initial irradiation conditions meets the expectations, that is to say, the current simulation result can obtain the final target doped two-dimensional material. Therefore, in actual preparation, the initial irradiation conditions are used as the target preparation conditions for the target doped two-dimensional material.

[0057] When the simulation characteristic parameters are different from the target characteristic parameters, it means that the current simulation result does not meet the expectations, that is, the target doped two-dimensional material cannot be obtained under the current initial irradiation conditions. Therefore, it is necessary to modify the initial irradiation conditions. Since there are many types of initial irradiation conditions, when the simulation result does not meet the expectations, it is impossible to determine which irradiation condition to modify to make the simulation result meet the expectations. Therefore, when the simulation characteristic parameters are different from the target characteristic parameters, the differences causing the difference between the two sets of data are determined, and the differential irradiation conditions related to the differences are determined. Then, the initial irradiation conditions are modified according to the differential irradiation conditions, and the simulation process is repeated after the modification until the simulation characteristic parameters are the same as the target characteristic parameters. At this time, the modified irradiation conditions for the current simulation are used as the target preparation conditions for the target doped two-dimensional material.

[0058] A method for determining the preparation conditions of two-dimensional materials provided by this application includes: obtaining the target characteristic parameters of the target doped two-dimensional material, and constructing a target material model based on the target doped two-dimensional material; determining the initial irradiation conditions and the simulation characteristic parameters corresponding to the target material model based on a preset ion irradiation simulation software; when the simulation characteristic parameters are the same as the target characteristic parameters, taking the initial irradiation conditions as the target preparation conditions of the target doped two-dimensional material; when the simulation characteristic parameters are different from the target characteristic parameters, modifying the initial irradiation conditions based on the differential irradiation conditions corresponding to the difference until the simulation characteristic parameters corresponding to the modified irradiation conditions are the same as the target characteristic parameters, and taking the modified irradiation conditions as the target preparation conditions. This application correctly considers the target material model corresponding to the target doped two-dimensional material through the preset ion irradiation simulation software, thereby improving the prediction accuracy of the subsequent simulation process. At the same time, this application determines the irradiation conditions that need to be adjusted according to the difference between the simulation characteristic parameters and the target characteristic parameters, thereby greatly reducing the cost problem caused by a large number of simulation experiments. It can be seen that the method provided by this application can assist in determining the ion irradiation conditions set in the experimental simulation and achieve the high-quality preparation of materials.

[0059] Based on the above embodiments, since the results obtained from a single simulation are accidental, therefore, in the method for determining the preparation conditions of two-dimensional materials, it further includes: repeating the step of determining the initial irradiation conditions and the simulation characteristic parameters corresponding to the target material model based on the preset ion irradiation simulation software to obtain multiple sets of simulation characteristic parameters; determining the corresponding initial preparation conditions while obtaining multiple sets of simulation characteristic parameters; then obtaining the average value (i.e., the average preparation conditions) of the multiple sets of initial preparation conditions, and finally taking the average preparation conditions as the target preparation conditions.

[0060] Among them, when obtaining the average preparation conditions of multiple sets of initial preparation conditions, the initial preparation conditions with obvious anomalies can be excluded first and then the average preparation conditions can be obtained.

[0061] In the above embodiments, since the specific conditions for modifying the initial irradiation conditions are determined in the above steps, but the modification amplitude is not determined, therefore, in a complete simulation experiment, and when the simulation characteristic parameters are the same as the target characteristic parameters, the corresponding relationship between the initial irradiation conditions and the target characteristic parameters can be determined, and then a relationship curve can be drawn based on the corresponding relationship between the initial irradiation conditions and the target characteristic parameters, so that the subsequent operators can determine the modification amplitude of the initial irradiation conditions according to the relationship curve.

[0062] This application provides a method for obtaining the target preparation conditions. This method suppresses the disturbance caused by a single simulation experiment and improves the accuracy of computational simulation. At the same time, a method for determining the modification amplitude is proposed in this method, further reducing the problem of simulation cost brought about during the simulation process of the target doped two-dimensional material.

[0063] In the above embodiments, as a preferred embodiment, the target characteristic parameters include: target characteristic parameters and target doping and spatial parameters; wherein, the target characteristic parameters include: target doping concentration and target vacancy defect concentration; the target doping and spatial parameters include: target vacancy defect generation ability parameter, target substitution doping ability parameter, and target interstitial doping ability parameter;

[0064] Correspondingly, the simulated characteristic parameters include: simulated characteristic parameters and simulated doping and spatial parameters; wherein, the simulated characteristic parameters include: simulated doping concentration and simulated vacancy defect concentration; the simulated doping and spatial parameters include: simulated vacancy defect generation ability parameter, simulated substitution doping ability parameter, and simulated interstitial doping ability parameter.

[0065] In a specific embodiment, the doping concentration (target doping concentration and simulated doping concentration) refers to the number of atoms of an element that is different from all the elements constituting the target material in a two-dimensional material per unit area; the vacancy defect concentration (vacancy defect concentration and simulated vacancy defect concentration) refers to the number of vacancy defects in a two-dimensional material per unit area; the substitution doping ability parameter (target substitution doping ability parameter and simulated substitution doping ability parameter) is the probability that an irradiated ion substitutes a target material atom after incident on the target material; the interstitial doping ability parameter (target interstitial doping ability parameter and simulated interstitial doping ability parameter) refers to the probability that an irradiated ion stays in the interstitial space of the target material atoms after incident on the target material; the vacancy defect generation ability parameter (target vacancy defect generation ability parameter and simulated vacancy defect generation ability parameter) refers to the probability of generating a single vacancy defect when an irradiated ion is incident on the target material. In addition, the doping and spatial parameters may further include: impurity generation ability parameter, and the impurity generation ability parameter is the probability that an irradiated ion stays in the target material (substituting a target material atom or staying in the interstitial space of the target material atoms) after incident on the target material, and the impurity generation ability parameter = substitution doping ability parameter + interstitial doping ability parameter.

[0066] The initial irradiation conditions include: variable irradiation conditions and non-variable irradiation conditions; wherein, the variable irradiation conditions include: initial irradiation time and initial incident ion energy; the non-variable irradiation conditions include: initial ion type, initial irradiation angle, and initial irradiation intensity.

[0067] In a specific embodiment, the initial irradiation angle is the angle between the movement direction of the incident ion and the normal line of the two-dimensional target material plane; the initial irradiation intensity refers to the number of incident ions reaching a unit area of the target material per unit time; the initial irradiation time refers to the duration of the irradiation process while maintaining the initial irradiation intensity I; the initial incident ion energy is the kinetic energy carried by the incident ion.

[0068] It should be noted that since the initial ion species, initial irradiation angle, and initial irradiation intensity are related to the placement of the experimental instrument, and during the simulation, the initial ion species, initial irradiation angle, and initial irradiation intensity are generally not modified, the present application defines them as non-variable irradiation conditions, while the initial irradiation time and initial incident ion energy are defined as variable irradiation conditions.

[0069] After defining the target characteristic parameters, simulation characteristic parameters, and initial irradiation conditions, when the simulation characteristic parameters are different from the target characteristic parameters, the initial irradiation conditions are modified based on the corresponding differential irradiation conditions, specifically including:

[0070] If the simulated vacancy defect generation ability parameter, simulated substitution doping ability parameter, and simulated interstitial doping ability parameter are all different from the corresponding target vacancy defect generation ability parameter, target substitution doping ability parameter, and target interstitial doping ability parameter, and the doping and spatial parameters are associated with the initial incident ion energy in the initial irradiation conditions, then the initial incident ion energy is modified at this time, and the remaining parameters are kept unchanged, and the simulation is restarted. The specific modification amplitude is: the initial incident ion energy is increased by 1 eV.

[0071] If the simulated doping concentration and simulated vacancy defect concentration are both different from the corresponding target doping concentration and target vacancy defect concentration, and the characteristic parameters are associated with the initial irradiation time in the initial irradiation conditions, then the initial irradiation time is modified at this time, and the remaining parameters are kept unchanged, and the simulation is restarted. The specific modification amplitude is: the initial irradiation time is increased by 200 s.

[0072] It should be noted that the present application provides two schemes for modifying the initial irradiation conditions based on the corresponding differential irradiation conditions when the simulation characteristic parameters are different from the target characteristic parameters. However, these two schemes can coexist in the method for determining the preparation conditions of two-dimensional materials, and their specific step processes are not in a specific order.

[0073] In summary, taking the target doped two-dimensional material as graphene with a boron doping ratio of 10% as an example, the complete method for determining the preparation conditions of two-dimensional materials includes the following steps:

[0074] Step 1: The target doped two-dimensional material is graphene with a boron doping ratio of 10%, and determine the corresponding target doping concentration , target vacancy defect concentration , target vacancy defect generation ability parameter , target substitution doping ability parameter , target interstitial doping ability parameter , and target impurity generation ability parameter , and construct a target material model of graphene.

[0075] Step 2: Set the initial irradiation time to 200 s; the initial incident ion energy to 40 eV; the initial ion type to boron ions; the initial irradiation angle to , and the initial irradiation intensity to .

[0076] Step 3: Based on the set initial irradiation conditions, use the I2DM software to perform irradiation simulation to obtain the simulated doping concentration corresponding to the simulation result at this time , the simulated vacancy defect concentration , the simulated vacancy defect generation ability parameter , the simulated substitution doping ability parameter , the simulated interstitial doping ability parameter , and the simulated impurity generation ability parameter .

[0077] Step 4: Determine whether the simulated vacancy defect generation ability parameter , the simulated substitution doping ability parameter , the simulated interstitial doping ability parameter is the same as the corresponding target vacancy defect generation ability parameter , the target substitution doping ability parameter , the target interstitial doping ability parameter . If so, then at this time, count the relationship between the vacancy defect generation ability parameter , the substitution doping ability parameter , the interstitial doping ability parameter and the impurity generation ability parameter and the incident ion energy, and proceed to the next step; if not, increase the initial incident ion energy by 1 eV, keep other parameters unchanged, and return to Step 3 for simulation. The Figure 2 is a schematic diagram of the relationship between the ability parameter and the incident ion energy provided by the embodiment of the present application.

[0078] Step 5: Determine whether the simulated doping concentration and the simulated vacancy defect concentration are the same as the corresponding target doping concentration and the target vacancy defect concentration . If so, then at this time, count the relationship between the doping concentration and the vacancy defect concentration and the irradiation time, and proceed to the next step. If not, increase the initial irradiation time by 200 s, keep other parameters unchanged, and return to Step 3 for simulation. Figure 3 is a schematic diagram of the relationship between the concentration parameter and the irradiation time provided by the embodiment of the present application.

[0079] Among them, when simulating the relationship between the characteristic parameters and the incident ion energy and the relationship between the concentration parameters and the irradiation time in Steps 4 and 5, in order to suppress the perturbations caused by the random process and improve the accuracy of the calculation simulation, multiple repeated simulations need to be carried out, and then the obtained calculation results are averaged.

[0080] Among them, in the simulation experiment process where the target doped two-dimensional material is graphene with a boron doping ratio of 10%, the finally determined preparation conditions are: the irradiation angle is ; the incident ion energy is 77 eV, and the irradiation intensity is ; the irradiation time is 2200 s.

[0081] It should be noted that the embodiments provided in this application are only one implementable way, but not limited to only this implementable way, and can be set by users according to their needs.

[0082] Thus, the method for determining the preparation conditions of the two-dimensional material provided in this application has the following advantages:

[0083] 1. This application uses a preset ion irradiation simulation software, correctly considers the atomic structure characteristics of the two-dimensional material, and thus obtains a high prediction accuracy.

[0084] 2. This application separately considers vacancy defects, substitution doping and interstitial doping, predicts appropriate irradiation conditions, and assists experiments to achieve precise control of substitution doping and interstitial doping.

[0085] 3. By adjusting the incident ion energy and irradiation time, this application effectively controls the vacancy defect concentration while achieving a specific doping concentration, thereby assisting in setting the ion irradiation conditions in actual experiments and realizing the high-quality preparation of materials.

[0086] In the above embodiments, the method for determining the preparation conditions of the two-dimensional material is described in detail. This application also provides embodiments corresponding to the device for determining the preparation conditions of the two-dimensional material. It should be noted that this application describes the embodiments of the device part from two perspectives, one is from the perspective of functional modules, and the other is from the perspective of hardware.

[0087] Figure 4 The module diagram of the device for determining the preparation conditions of the two-dimensional material provided in the embodiments of this application is shown in the figure and includes:

[0088] An acquisition module 11, configured to acquire the target characteristic parameters of the target doped two-dimensional material and construct a target model according to the target doped two-dimensional material;

[0089] A determination module 12, configured to determine the initial irradiation conditions and the simulation characteristic parameters corresponding to the target model based on a preset ion irradiation simulation software;

[0090] The first preparation condition determination module 13 is configured to use the initial irradiation condition as the target preparation condition for the target doped two-dimensional material when the simulated characteristic parameters are the same as the target characteristic parameters;

[0091] The second preparation condition determination module 14 is configured to, when the simulated characteristic parameters are different from the target characteristic parameters, modify the initial irradiation condition based on the differential irradiation condition corresponding to the difference until the simulated characteristic parameters corresponding to the modified irradiation condition are the same as the target characteristic parameters, and use the modified irradiation condition as the target preparation condition.

[0092] Since the embodiments in the apparatus part correspond to the embodiments in the method part, please refer to the description of the embodiments in the method part for the embodiments in the apparatus part, which will not be elaborated here.

[0093] Figure 5 The structural diagram of the electronic device provided in another embodiment of this application is shown in Figure 5 As shown, the electronic device includes: a memory 20 for storing a computer program;

[0094] A processor 21 for implementing the steps of the method for determining the preparation conditions of the two-dimensional material as mentioned in the above embodiments when executing the computer program.

[0095] The electronic device provided in this embodiment may include, but is not limited to, a smart phone, a tablet computer, a laptop computer, or a desktop computer, etc.

[0096] Among them, the processor 21 may include one or more processing cores, such as a 4-core processor, an 8-core processor, etc. The processor 21 may be implemented in at least one hardware form of a digital signal processor (DSP), a field-programmable gate array (FPGA), or a programmable logic array (PLA). The processor 21 may also include a main processor and a coprocessor. The main processor is a processor for processing data in the wake state, also known as a central processing unit (CPU); the coprocessor is a low-power processor for processing data in the standby state. In some embodiments, the processor 21 may be integrated with a graphics processing unit (GPU), and the GPU is responsible for rendering and drawing the content to be displayed on the display screen. In some embodiments, the processor 21 may also include an artificial intelligence (AI) processor, and the AI processor is used to process computational operations related to machine learning.

[0097] The memory 20 may include one or more computer-readable storage media, which may be non-transitory. The memory 20 may also include high-speed random access memory and non-volatile memory, such as one or more disk storage devices and flash storage devices. In this embodiment, the memory 20 is at least used to store the following computer program 201. After the computer program is loaded and executed by the processor 21, the related steps of the method for determining the preparation conditions of two-dimensional materials disclosed in any of the foregoing embodiments can be implemented. In addition, the resources stored in the memory 20 may also include an operating system 202, data 203, etc., and the storage method may be transient storage or permanent storage. Among them, the operating system 202 may include Windows, Unix, Linux, etc.

[0098] In some embodiments, the electronic device may further include a display screen 22, an input / output interface 23, a communication interface 24, a power supply 25, and a communication bus 26.

[0099] Those skilled in the art can understand that Figure 5 the structure shown in does not limit the electronic device, and it may include more or fewer components than those shown in the figure.

[0100] The electronic device provided by the embodiment of the present application includes a memory and a processor. When the processor executes the program stored in the memory, it can implement the above-mentioned method for determining the preparation conditions of two-dimensional materials and has the same beneficial effects.

[0101] Finally, the present application also provides an embodiment corresponding to a computer-readable storage medium. A computer program is stored on the computer-readable storage medium, and when the computer program is executed by the processor, the steps recorded in the above method embodiment are implemented.

[0102] It can be understood that if the method in the above embodiments is implemented in the form of a software functional unit and sold or used as an independent product, it can be stored in a computer-readable storage medium. Based on this understanding, the technical solution of the present application, in essence, or the part that contributes to the prior art, or all or part of the technical solution, can be embodied in the form of a software product. The computer software product is stored in a storage medium and executes all or part of the steps of the methods described in the various embodiments of the present application. The foregoing storage medium includes: various media such as USB flash drives, mobile hard disks, read-only memory (ROM), random access memory (RAM), magnetic disks, or optical discs that can store program codes.

[0103] The above has introduced in detail a method, apparatus, device and medium for determining the preparation conditions of two-dimensional materials provided by this application. The various embodiments in the specification are described in a progressive manner. Each embodiment focuses on the differences from other embodiments. For the same or similar parts among the various embodiments, reference can be made to each other. For the apparatus disclosed in the embodiments, since it corresponds to the method disclosed in the embodiments, the description is relatively simple. For the relevant parts, reference can be made to the description in the method part. It should be noted that for those of ordinary skill in the art in this technical field, without departing from the principle of this application, several improvements and modifications can be made to this application, and these improvements and modifications also fall within the protection scope of the claims of this application.

[0104] It should also be noted that in this specification, relational terms such as "first" and "second" are only used to distinguish one entity or operation from another entity or operation, and do not necessarily require or imply any actual relationship or order between these entities or operations. Moreover, the term "comprising", "including" or any other variant thereof is intended to cover non-exclusive inclusion, so that a process, method, article or device including a series of elements not only includes those elements, but also includes other elements not expressly listed, or further includes elements inherent to such process, method, article or device. Without further limitation, an element defined by the statement "including one..." does not exclude the existence of another identical element in the process, method, article or device including the said element.

Claims

1. A method for determining preparation conditions of a two-dimensional material, characterized in that: include: Acquiring target characteristic parameters of a target doped two-dimensional material, and constructing a target material model according to the target doped two-dimensional material; The target characteristic parameters include: target characteristic parameters and target doping and space parameters; wherein the target characteristic parameters include: target doping concentration and target vacancy defect concentration; the target doping and space parameters include: target vacancy defect generation capability parameter, target substitutional doping capability parameter and target interstitial doping capability parameter; Determine the initial irradiation conditions and the simulation characteristic parameters corresponding to the target model based on the preset ion irradiation simulation software; the initial irradiation conditions include: variable irradiation conditions and non-variable irradiation conditions; the simulation characteristic parameters include: simulation characteristic parameters and simulation doping and space parameters; wherein, the variable irradiation conditions include: initial irradiation time and initial incident ion energy; the non-variable irradiation conditions include: initial ion type, initial irradiation angle and initial irradiation intensity; the simulation characteristic parameters include: simulation doping concentration and simulation vacancy defect concentration; the simulation doping and space parameters include: simulation vacancy defect generation ability parameters, simulation substitutional doping ability parameters and simulation interstitial doping ability parameters; the initial irradiation conditions include: variable irradiation conditions and non-variable irradiation conditions; When the simulation characteristic parameter is the same as the target characteristic parameter, the initial irradiation condition is used as the target preparation condition of the target doped two-dimensional material; When the simulation characteristic parameter is different from the target characteristic parameter, the initial irradiation condition is modified based on the difference irradiation condition corresponding to the difference, until the simulation characteristic parameter corresponding to the modified irradiation condition is the same as the target characteristic parameter, and the modified irradiation condition is used as the target preparation condition; Wherein, when the simulation characteristic parameter is different from the target characteristic parameter, the initial irradiation condition is modified based on the difference irradiation condition corresponding to the difference, including: If the simulated vacancy defect generating capability parameter, the simulated substitutional doping capability parameter and the simulated interstitial doping capability parameter are all different from the corresponding target vacancy defect generating capability parameter, the target substitutional doping capability parameter and the target interstitial doping capability parameter, modifying the initial incident ion energy based on the difference incident ion energy corresponding to the difference; If the simulated doping concentration and the simulated vacancy defect concentration are different from the corresponding target doping concentration and the target vacancy defect concentration, the initial irradiation time is modified based on the difference irradiation time corresponding to the difference.

2. The method for determining the preparation conditions of two-dimensional materials according to claim 1, characterized in that: Also includes: Repeating the step of determining the initial irradiation conditions and the simulation characteristic parameters corresponding to the target material model based on the preset ion irradiation simulation software to obtain multiple groups of the simulation characteristic parameters; Determining the initial preparation conditions of the corresponding target doped two-dimensional material based on the multiple sets of simulation characteristic parameters; The average preparation condition among the multiple groups of the initial preparation conditions is obtained, and the average preparation condition is used as the target preparation condition.

3. The method for determining the preparation conditions of two-dimensional materials according to claim 2, characterized in that: Also includes: When the simulation characteristic parameter is the same as the target characteristic parameter, determining a corresponding relationship between the initial irradiation condition and the target characteristic parameter; A relationship curve is drawn based on the corresponding relationship between the initial irradiation condition and the target characteristic parameter, so as to determine the magnitude of modifying the initial irradiation condition according to the relationship curve.

4. A device for determining preparation conditions of a two-dimensional material, characterized in that: include: An acquisition module, used to acquire target characteristic parameters of a target doped two-dimensional material, and construct a target material model according to the target doped two-dimensional material; The target characteristic parameters include: target characteristic parameters and target doping and space parameters; wherein the target characteristic parameters include: target doping concentration and target vacancy defect concentration; the target doping and space parameters include: target vacancy defect generation capability parameter, target substitutional doping capability parameter and target interstitial doping capability parameter; A determination module, for determining the initial irradiation conditions and the simulation characteristic parameters corresponding to the target material model based on a preset ion irradiation simulation software; the initial irradiation conditions include: variable irradiation conditions and non-variable irradiation conditions; the simulation characteristic parameters include: simulation characteristic parameters and simulation doping and space parameters; wherein the variable irradiation conditions include: initial irradiation time and initial incident ion energy; the non-variable irradiation conditions include: initial ion species, initial irradiation angle and initial irradiation intensity; the simulation characteristic parameters include: simulation doping concentration and simulation vacancy defect concentration; the simulation doping and space parameters include: simulation vacancy defect generation ability parameters, simulation substitutional doping ability parameters and simulation gap doping ability parameters; the initial irradiation conditions include: variable irradiation conditions and non-variable irradiation conditions; a first preparation condition determination module, configured to use the initial irradiation condition as a target preparation condition for the target doped two-dimensional material when the simulation characteristic parameter is the same as the target characteristic parameter; The second preparation condition determination module is used to modify the initial irradiation condition based on the differential irradiation condition corresponding to the difference when the simulated characteristic parameter is different from the target characteristic parameter, until the simulated characteristic parameter corresponding to the modified irradiation condition is the same as the target characteristic parameter, and use the modified irradiation condition as the target preparation condition; wherein, if the simulated vacancy defect generation ability parameter, the simulated substitutional doping ability parameter and the simulated gap doping ability parameter are all different from the corresponding target vacancy defect generation ability parameter, the target substitutional doping ability parameter and the target gap doping ability parameter, the initial incident ion energy is modified based on the differential incident ion energy corresponding to the difference; if the simulated doping concentration and the simulated vacancy defect concentration are all different from the corresponding target doping concentration and the target vacancy defect concentration, the initial irradiation time is modified based on the differential irradiation time corresponding to the difference.

5. An electronic device, characterized in that: comprising a memory for storing a computer program; A processor, used to implement the steps of the method for determining the preparation conditions of the two-dimensional material as described in any one of claims 1 to 3 when executing the computer program.

6. A computer-readable storage medium, characterized in that: The computer-readable storage medium stores a computer program, which, when executed by a processor, implements the steps of the method for determining the two-dimensional material preparation conditions as described in any one of claims 1 to 3.

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