Method for measuring effect of w doping on thermoelectric properties of bismuth oxy-selenide
Through simulation calculations of W doping on Bi2O2Se material, its thermoelectric performance was significantly improved, solving the problem of low thermoelectric figure of merit of Bi2O2Se, providing theoretical guidance, and applicable to the research and application of thermoelectric materials.
Patent Information
- Application Number
- CN202211220111.4
- Authority / Receiving Office
- CN · China
- Patent Type
- Patents(China)
- Current Assignee / Owner
- Filing Date
- 2022-09-28
- Publication Date
- 2025-11-28
- Estimated Expiration
- 2042-09-28
AI Technical Summary
The thermoelectric figure of merit of existing Bi2O2Se materials is only 0.2 at 800K, which makes them unsuitable for practical applications. Furthermore, the extensive use of traditional fossil fuels has led to energy depletion and environmental pollution.
The geometric structure of Bi2O2Se was optimized using a supercomputing platform. Bi atoms were replaced with W atoms using modeling software. The Seebeck coefficient and conductivity were calculated using the BoltzTraP program. The power factor of Bi2O2Se before and after W doping was estimated, and the effect of W doping on the thermoelectric properties of Bi2O2Se was determined.
Through simulation calculations, the power factor of Bi2O2Se was significantly improved, providing a theoretical reference for enhancing its thermoelectric performance. This approach saves time and costs, is environmentally friendly, simple to operate, and is suitable for widespread application.
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Figure CN115662542B_ABST
Abstract
Description
TECHNICAL FIELD
[0001] The application belongs to the technical field of thermoelectric materials, and particularly relates to a method and system for measuring the influence of W doping on the thermoelectric performance of Bi2O2Se. BACKGROUND
[0002] At present, energy is a prerequisite for the progress of human civilization, and its development and utilization is an important symbol of a social form and an era. Its role in people's life is no less than human dependence on food, water and air. Since the 1950s, the contradiction between energy supply and demand has become increasingly prominent, and even a serious "energy crisis" has broken out. In addition, the large-scale use of traditional fossil fuels has caused environmental problems such as air pollution, water pollution and land pollution. Therefore, under the dual predicament of energy crisis and environmental pollution, the demand for clean energy and renewable energy continues to grow around the world. Thermoelectric materials are one of the research hotspots in the field of energy conversion in recent years, which can directly convert heat into electricity, thereby providing an effective way to reduce carbon dioxide and greenhouse gas emissions and provide a cleaner form of energy.
[0003] Thermoelectric materials have different electron (or hole) excitation characteristics at different temperatures. When there is a temperature difference between the two ends, the difference in the number of electron (or hole) excitations at the two ends of the material will form a potential difference (voltage). The thermoelectric figure of merit ZT = S 2 σT / κ is used to measure the energy conversion efficiency of thermoelectric materials, and high-performance thermoelectric materials should have high Seebeck coefficient, high electrical conductivity and low thermal conductivity. From the expression of ZT, it can be seen that the power factor PF = S 2 σ is the key to improve the thermoelectric figure of merit of the material. In the past few decades, through the use of nanostructures, mesostructures and doping methods, the thermoelectric value of thermoelectric materials has been significantly improved. However, their energy conversion efficiency is still low, and further improving the thermoelectric figure of merit is crucial for the application of thermoelectric materials.
[0004] In recent years, the emerging Bi2O2Se material has attracted more and more attention. Bi2O2Se has excellent stability, high electron mobility and excellent mechanical properties. In addition, the crystal has great application potential in field effect transistors, photodetectors, three-terminal memory resistors, etc., and the thermoelectric figure of merit of Bi2O2Se itself is only 0.2 at 800K, which cannot be applied in actual life. Therefore, it is particularly important to study the influence of theoretical W doping on the thermoelectric performance of Bi2O2Se. This method not only saves time and cost, but also provides a certain theoretical reference for related research of researchers.
[0005] Through the above analysis, the problems and defects of the prior art are: the large use of traditional fossil energy causes energy depletion and various environmental problems, and the energy conversion efficiency of the existing thermoelectric material is still low. As a material with excellent stability and ultra-high electron mobility, the thermoelectric figure of merit of Bi2O2Se is only 0.2 at 800K, which cannot be applied in actual life. Therefore, it is urgent for us to improve the thermoelectric performance of Bi2O2Se. SUMMARY
[0006] In view of the problems existing in the prior art, the present application provides a method and system for measuring the influence of W doping on the thermoelectric performance of Bi2O2Se, especially a method and system for measuring the influence of W doping on the thermoelectric performance of Bi2O2Se based on first principles, a medium, equipment and terminal.
[0007] The present application is realized in that a method for measuring the influence of W doping on the thermoelectric performance of Bi2O2Se, the method for measuring the influence of W doping on the thermoelectric performance of Bi2O2Se comprises:
[0008] The geometry structure of Bi2O2Se is optimized by using a supercomputing platform to obtain the optimized unit cell structure; the Bi atom is replaced by a W atom by using modeling software to obtain the structure model of Bi2O2Se, and then the structure is optimized; the BoltzTraP program is used to calculate the electronic transport properties to obtain the Seebeck coefficient and conductivity / relaxation time; and the influence of W doping on the thermoelectric performance of Bi2O2Se is obtained according to the change of the power factor of Bi2O2Se before and after W doping. 1.975 W 0.025
[0009] Further, the method for measuring the influence of W doping on the thermoelectric performance of Bi2O2Se comprises the following steps:
[0010] Step one, the geometry structure of the material in an ideal environment is optimized to obtain the optimized unit cell structure, and this step is mainly to obtain the ideal state Bi2O2Se structure to provide an ideal state model for subsequent calculation;
[0011] Step two, based on the optimized ideal state structure in step one as the initial structure, the structure is optimized after W doping, and this step is mainly to obtain the structure model in the doped state;
[0012] Step three, the electronic self-consistent calculation of the material is performed based on the optimized structures obtained in steps one and two, so as to obtain the electronic transport properties of the material, and this step can provide detailed data for the calculation of the power factor;
[0013] Step four, based on the results of the electronic transport properties obtained in step three, estimate the power factor of Bi2O2Se before and after W doping, according to the change of the graph can be determined W doping on the influence of the thermoelectric properties of Bi2O2Se.
[0014] Further, the step one in the ideal environment of the material for geometric structure optimization, obtain the optimized unit cell structure includes:
[0015] (1) in the modeling software, according to the experimental literature of Bi2O2Se lattice constant and atomic coordinates, construct the initial unit cell structure model of Bi2O2Se;
[0016] (2) test K point and kinetic energy cutoff value, determine the K point and kinetic energy cutoff value required in the calculation process;
[0017] (3) based on the parameters determined in step (2), high precision structure optimization is carried out on the initial structure in step (1), the volume of the unit cell and the internal atomic coordinates are optimized, and the PBE functional under the generalized gradient approximation is used to describe the exchange correlation between electrons;
[0018] (4) based on the structure obtained in step (3), the cell is expanded in accordance with the mode of 2*2*1, the expanded structure contains 40 atoms, and the high precision optimization is carried out on the expanded structure.
[0019] Further, in the step two, based on the optimized ideal state structure in step one as the initial structure, replace the atom at the Bi position with a W atom to obtain Bi 1.975 W 0.025 O2Se with a doping concentration of 2.5%; then structure optimization is carried out to obtain the optimized structure model.
[0020] Further, the structure optimization in step three is completed, and the electronic self-consistent calculation of the material includes:
[0021] Based on the optimized structure of step one and step two, the electronic self-consistent calculation of the material is carried out, the K point is 8*8*8, which is used to obtain the electronic transport properties of the material; based on the BoltzTraP program, the electronic transport properties are calculated, and finally the Seebeck coefficient and conductivity / relaxation time are obtained.
[0022] Further, the calculation formula of the power factor of Bi2O2Se before and after W doping based on the results of the electronic transport properties obtained in step three in step four is:
[0023] PF / tau = S 2 sigma / tau;
[0024] Wherein, PF is the power factor, S is the Seebeck coefficient, and sigma / tau is the conductivity / relaxation time.
[0025] Another object of the present application is to provide a system for determining the effect of W-doping on the thermoelectric properties of Bi2O2Se, which comprises the method for determining the effect of W-doping on the thermoelectric properties of Bi2O2Se.
[0026] a material geometry optimization module, configured to optimize the geometry of the material in an ideal environment to obtain an optimized unit cell structure;
[0027] an optimization model construction module, configured to take the ideal state structure optimized by the material geometry optimization module as an initial structure, and then perform structure optimization after W-doping to obtain an optimized model;
[0028] an electronic self-consistent calculation module, configured to perform electronic self-consistent calculation of the material based on the optimized structure obtained by the material geometry optimization module and the optimization model construction module, so as to obtain the electronic transport properties of the material;
[0029] a power factor estimation module, configured to estimate the power factor of Bi2O2Se before and after W-doping based on the results of the electronic transport properties obtained by the electronic self-consistent calculation module.
[0030] Another object of the present application is to provide a computer device, which comprises a memory and a processor, the memory stores a computer program, and the computer program is executed by the processor to make the processor execute the steps of the method for determining the effect of W-doping on the thermoelectric properties of Bi2O2Se.
[0031] Another object of the present application is to provide a computer-readable storage medium, which stores a computer program, and the computer program is executed by a processor to make the processor execute the steps of the method for determining the effect of W-doping on the thermoelectric properties of Bi2O2Se.
[0032] Another object of the present application is to provide an information data processing terminal for realizing the system for determining the effect of W-doping on the thermoelectric properties of Bi2O2Se.
[0033] In combination with the above technical solutions and the technical problems solved, the technical solution to be protected by the present application has the following advantages and positive effects:
[0034] The method for measuring the influence of W doping on the thermoelectric performance of Bi2O2Se does not involve specific experimental processes, but the final calculation results can provide theoretical guidance for related experiments. The calculation process is based on the first principle method, and the related theoretical method is quite complete, so the calculation results are reliable. The calculation process of the present application is relatively simple, but the calculation results are very considerable. W doping significantly improves the power factor of Bi2O2Se, and the final calculation results provide ideas for related thermoelectric research.
[0035] The present application is based on the calculation of the first principle, and the Bi2O2Se material is doped in the VASP software to obtain the Bi2O2Se structure with a doping concentration of 2.5% of Bi 1.975 W 0.025 The influence of W doping on the thermoelectric performance of Bi2O2Se can be judged by calculating and analyzing the changes of the power factor of ideal and doped Bi2O2Se. The method has low cost, good repeatability, is green and environmentally friendly, simple and accurate to operate, widely applicable and easy to implement, and is suitable for popularization and application.
[0036] The technical scheme of the present application solves the technical problem that people have been eager to solve but have failed to succeed: the present application uses the BoltzTraP program to calculate the thermoelectric performance of Bi2O2Se before and after W doping by means of the first principle calculation method, and judges the influence of W doping on the thermoelectric performance of Bi2O2Se according to the obtained PF diagram before and after W doping. This technical scheme avoids the material and time-consuming operation in experiments, and can judge the influence of W on the thermoelectric performance of Bi2O2Se by adjusting the structure during simulation calculation and using the BoltzTraP program.
[0037] The accuracy and repeatability of the present application solve the technical problem of quickly and accurately improving the thermoelectric performance of materials that people have been eager to solve for a long time, and further help people find better methods to improve the thermoelectric performance of Bi2O2Se. BRIEF DESCRIPTION OF DRAWINGS
[0038] In order to more clearly illustrate the technical scheme of the embodiments of the present application, the drawings needed in the embodiments of the present application will be briefly introduced as follows. Obviously, the drawings described below are only some embodiments of the present application, and other drawings can be obtained by those skilled in the art without creating laborious work on the basis of these drawings.
[0039] Figure 1 The present application provides a method for measuring the influence of W doping on the thermoelectric performance of Bi2O2Se, and the flow chart of the method is shown in the figure;
[0040] Figure 2These are the single-cell Bi2O2Se(a), supercell Bi2O2Se(b), and Bi2O2Se(a), which have undergone structural optimization using the DFT method according to embodiments of the present invention. 1.975 W 0.025 Geometric structure diagram of O2Se(c);
[0041] Figure 3 The Bi2O2Se and Bi provided in the embodiments of the present invention 1.975 W 0.025 The Seebeck coefficient plot of O2Se;
[0042] Figure 4 The Bi2O2Se and Bi provided in the embodiments of the present invention 1.975 W 0.025 Conductivity / relaxation time plot of O2Se;
[0043] Figure 5 The Bi2O2Se and Bi provided in the embodiments of the present invention 1.975 W 0.025 Power factor / relaxation time plot of O2Se. Detailed Implementation
[0044] To make the objectives, technical solutions, and advantages of this invention clearer, the invention will be further described in detail below with reference to embodiments. It should be understood that the specific embodiments described herein are merely illustrative and not intended to limit the invention.
[0045] To address the problems existing in the prior art, the present invention provides a method and system for determining the effect of W doping on the thermoelectric properties of Bi2O2Se. The present invention will be described in detail below with reference to the accompanying drawings.
[0046] like Figure 1 As shown, the method for determining the effect of W doping on the thermoelectric properties of Bi2O2Se provided in this embodiment of the invention includes the following steps:
[0047] S101, optimize the geometry of materials under ideal conditions to obtain the optimized cell structure;
[0048] S102, based on the ideal state structure optimized in S101 as the initial structure, W doping is performed and then the structure is optimized to obtain the optimized model;
[0049] S103, based on the structure obtained in S101 and S102, performs electronic self-consistent calculations on the material to obtain the electronic transport properties of the material;
[0050] Based on the electronic transport properties of S104, the power factor of Bi2O2Se before and after W doping is estimated.
[0051] The step S101 provided by the embodiment of the application comprises the following steps of:
[0052] Step 1.1, in the modeling software, according to the lattice constant and atomic coordinates of Bi2O2Se in the experimental literature, an initial unit cell structure model of Bi2O2Se is constructed;
[0053] Step 1.2, K points and kinetic energy cutoff value testing are performed to determine the required K points and kinetic energy cutoff value in the calculation process;
[0054] Step 1.3, based on the parameters determined in step 1.2, the initial structure in step 1.1 is subjected to high-precision structure optimization, and the volume and internal atomic coordinates of the unit cell are optimized. In order to obtain accurate lattice constants, the PBE functional under the generalized gradient approximation is used to describe the exchange correlation between electrons;
[0055] Step 1.4, based on the structure obtained in step 1.3, the structure is expanded in a manner of 2*2*1, and the expanded structure contains 40 atoms. The expanded structure is subjected to high-precision optimization.
[0056] In step S102 provided by the embodiment of the application, the ideal state structure optimized in step S101 is used as an initial structure, a W atom is used to replace the atom at the Bi position to obtain Bi2O2Se doped with W with a doping concentration of 2.5%, and then structure optimization is performed to obtain an optimized structure model. 1.975 W 0.025 O2Se.
[0057] After the structure optimization calculation in step S103 provided by the embodiment of the application, electronic self-consistent calculation of the material is performed, comprising the following steps: based on the optimized structures in steps S101 and S102, electronic self-consistent calculation of the material is performed, and the K points used are 8*8*8. This step is mainly to obtain the electronic transport properties of the material; the BoltzTraP program is used to calculate the electronic transport properties, and finally the Seebeck coefficient and conductivity / relaxation time are obtained.
[0058] In step S104 provided by the embodiment of the application, based on the results of the electronic transport properties, the power factor of Bi2O2Se before and after W doping is estimated, comprising the following steps:
[0059] Based on the results of the electronic transport properties obtained in step S103, the power factor of Bi2O2Se before and after W doping is estimated, and the calculation formula is PF / tau=S 2 sigma / tau, wherein PF is the power factor, S is the Seebeck coefficient, and sigma / tau is the conductivity / relaxation time.
[0060] The W-doped Bi2O2Se thermoelectric performance influence measuring system provided by the embodiment of the present application comprises:
[0061] The material geometry optimization module is used for geometry optimization of the material in an ideal environment to obtain an optimized unit cell structure.
[0062] The optimization model construction module is used for structure optimization after W-doping based on the ideal state structure optimized by the material geometry optimization module as an initial structure to obtain an optimized model.
[0063] The electronic self-consistent calculation module is used for electronic self-consistent calculation of the material based on the optimized structure obtained by the material geometry optimization module and the optimization model construction module to obtain the electronic transport properties of the material.
[0064] The power factor estimation module is used for estimation of the power factor of Bi2O2Se before and after W-doping based on the results of the electronic transport properties obtained by the electronic self-consistent calculation module.
[0065] The technical scheme provided by the embodiment of the present application is applied in different material systems, in addition to the above-mentioned W-doped Bi2O2Se system, the applied system materials also include Pb-doped BiCuSeO, Cl-doped Bi2O2Se, and Sb-doped GeTe, etc.
[0066] Taking the Cl-doped Bi2O2Se system as an example, according to the W-doped Bi2O2Se thermoelectric performance influence measuring flowchart as shown in Figure 1 , first, the material in an ideal environment is subjected to geometry optimization to obtain an optimized unit cell structure; then according to step S102, the ideal state structure is used as an initial structure, structure optimization is performed after Cl-doping to obtain an optimized model; according to step S103, electronic self-consistent calculation is performed on the structures obtained based on S101 and S102, then the program based on BoltzTraP is used to calculate the electronic transport properties, and finally the Seebeck coefficient and conductivity / relaxation time are obtained. According to the change trend of the Seebeck coefficient and conductivity of Bi2O2Se before and after Cl-doping, the result of the power factor is finally obtained. The Cl-doping causes the power factor of Bi2O2Se to be obviously enhanced, which indicates that the thermoelectric performance of Bi2O2Se is obviously improved under the condition of Cl-doping.
[0067] As a preferred embodiment, the W-doped Bi2O2Se thermoelectric performance influence measuring method based on the first principle provided by the embodiment of the present application specifically comprises the following steps:
[0068] Step 1, geometry optimization of the material in an ideal environment is performed to obtain an optimized unit cell structure, comprising the following steps:
[0069] Step 1.1, in modeling software, according to the lattice constant and atomic coordinates of Bi2O2Se in the experimental literature, the initial unit cell structure model of Bi2O2Se is constructed. Bi2O2Se belongs to the typical tetragonal system, space group I4 / mmm (139), containing 10 atoms in the unit cell, covalently bonded [Bi2O2] n 2n+ Layers are weakly bonded [Se] n 2n- Layers are weakly bonded [Se]
[0070] Step 1.2, test the K-point and kinetic energy cutoff value, determine the K-point and kinetic energy cutoff value required in the calculation process, finally determine the K-point is 6x6x6, the kinetic energy cutoff value is 450eV.
[0071] Step 1.3, based on the parameters determined in step 1.2, high-precision structure optimization is carried out on the initial structure in step 1.1. The volume and internal atomic coordinates of the unit cell are optimized. The optimized graph is shown in Figure 2 (a), in order to make the lattice constant calculation accurate, the PBE functional under the generalized gradient approximation is used to describe the exchange correlation between electrons. The optimized lattice constant and volume are: a = b = 3.92, c = 12.36, (see Table 1), which is in good agreement with the experimental data: a = b = 3.88, c = 12.16,
[0072] Table 1 Structure parameters and volume of Bi2O2Se
[0073]
[0074] Step 1.4, based on the structure obtained in step 1.3, it is expanded in 2x2x1 manner, and the expanded structure contains 40 atoms. High-precision optimization is carried out on the expanded structure, and the optimized structure is shown in Figure 2 (b).
[0075] Step 2, based on the optimized structure after expansion in step 1 as the initial structure, replace the atom at the Bi position with a W atom to obtain a structure model of Bi 1.975 W 0.025 O2Se with a doping concentration of 2.5%, and then perform structure optimization. The optimized structure is shown in Figure 2 (c).
[0076] Step 3, based on the optimized structures of steps 1 and 2, the BoltzTraP program is used to calculate the electronic transport properties, and finally the Seebeck coefficient and conductivity / relaxation time are obtained.
[0077] Figure 3 The trends of Seebeck coefficient S of Bi2O2Se and Bi 1.975 W 0.025 O2Se with temperature in the range of 300-800K are given. From Figure 3 it can be found that the calculated Seebeck coefficient S of Bi2O2Se and Bi 1.975 W 0.025 O2Se are all negative, which indicates that the electron is the main carrier after doping, which is consistent with the experimental results. In addition, due to the increase of free electron concentration, W doping leads to the decrease of the absolute value of the Seebeck coefficient S of Bi2O2Se. Figure 4 The trends of electrical conductivity of Bi2O2Se and Bi 1.975 W 0.025 O2Se with temperature in the range of 300-800K are given. From Figure 4 it can be found that W doping makes the electrical conductivity of Bi2O2Se increase. According to the change trends of the Seebeck coefficient and the electrical conductivity of Bi2O2Se before and after W doping, the results of the power factor are finally obtained, as shown in Figure 5 From Figure 5 it can be found that W doping leads to the significant enhancement of the power factor of Bi2O2Se, which indicates that the thermoelectric performance of Bi2O2Se is obviously improved under the condition of W doping.
[0078] The above merely illustrates the specific embodiments of the present application, but the protection scope of the present application is not limited thereto, and any modification, equivalent replacement and improvement made by any person skilled in the art within the technical range disclosed by the present application and in the spirit and principle of the present application shall be covered within the protection scope of the present application.
Claims
1. A method for determining the effect of W-doping on the thermoelectric properties of Bi2O2Se, characterized in that, The method for determining the influence of W doping on the thermoelectric properties of Bi2O2Se comprises the following steps: The material is geometrically optimized to obtain an optimized unit cell structure; Bi 1.975 W 0.025 O2Se structure model is obtained, and structure optimization is performed; the BoltzTraP program is used to calculate the electronic transport properties to obtain the Seebeck coefficient and conductivity / relaxation time; The method for determining the influence of W doping on the thermoelectric properties of Bi2O2Se comprises the following steps: Step one, geometric structure optimization of the material in an ideal environment to obtain the optimized unit cell structure; Step two, based on the optimized ideal structure in step one as the initial structure, structure optimization after W doping to obtain the optimized model; Step three, electronic self-consistent calculation of the material based on the optimized structures obtained in steps one and two to obtain the electronic transport properties of the material; Step four, estimation of the power factor of Bi2O2Se before and after W doping based on the results of the electronic transport properties obtained in step three; The geometric structure optimization of the material in an ideal environment in step one comprises: (1) In the modeling software, according to the lattice constants and atomic coordinates of Bi2O2Se in the experimental literature, an initial unit cell structure model of Bi2O2Se is constructed; (2) K-point and kinetic energy cutoff value testing is performed to determine the required K-point and kinetic energy cutoff value in the calculation process; (3) Based on the parameters determined in step (2), high-precision structure optimization is performed on the initial structure in step (1) to optimize the volume and internal atomic coordinates of the unit cell, and the generalized gradient approximation under the PBE functional is used to describe the exchange correlation between electrons; (4) Based on the structure obtained in step (3), the cell is expanded in a 2x2x1 manner, and the expanded structure contains 40 atoms. High-precision optimization is performed on the expanded structure.
2. The method of measuring the effect of W-doping on the thermoelectric properties of Bi2O2Se according to claim 1, wherein, In the second step, based on the ideal structure optimized in the first step as the initial structure, replace the atom at the Bi position with a W atom to obtain a Bi doping concentration of 2.5% 1.975 W 0.025 O2Se; and then perform structural optimization to obtain an optimized structure model.
3. The method of measuring the effect of W-doping on the thermoelectric properties of Bi2O2Se according to claim 1, wherein, After the structure optimization in step three, the electronic self-consistent calculation of the material comprises: Based on the optimized structures in steps one and two, electronic self-consistent calculation of the material is performed, and the K-point used is 8x8x8 to obtain the electronic transport properties of the material. The electronic transport properties are calculated based on the BoltzTraP program, and the final Seebeck coefficient and conductivity / relaxation time are obtained.
4. The method of measuring the effect of W-doping on the thermoelectric properties of Bi2O2Se according to claim 1, wherein, The calculation formula for estimating the power factor of Bi2O2Se before and after W doping based on the results of the electronic transport properties obtained in step three in step four is: PF / τ = S 2 σ / τ; Where PF is the power factor, S is the Seebeck coefficient, and σ / τ is the conductivity / relaxation time.
5. A system for measuring the effect of W-doping on the thermoelectric properties of Bi2O2Se using the method according to any one of claims 1 to 4, characterized in that, The system for determining the influence of W doping on the thermoelectric properties of Bi2O2Se comprises: A material geometric structure optimization module for geometric structure optimization of the material in an ideal environment to obtain the optimized unit cell structure; An optimized model construction module for structure optimization after W doping based on the ideal structure optimized by the material geometric structure optimization module as the initial structure to obtain the optimized model; An electronic self-consistent calculation module for electronic self-consistent calculation of the material based on the optimized structures obtained by the material geometric structure optimization module and the optimized model construction module to obtain the electronic transport properties of the material; A power factor estimation module for estimating the power factor of Bi2O2Se before and after W doping based on the results of the electronic transport properties obtained by the electronic self-consistent calculation module.
6. A computer device, comprising: The computer device comprises a memory and a processor, the memory stores a computer program, the computer program is executed by the processor, so that the processor executes the steps of the method for measuring the influence of W doping on the thermoelectric performance of Bi2O2Se according to any one of claims 1-4. 7.A computer readable storage medium, storing a computer program, the computer program is executed by a processor, so that the processor executes the steps of the method for measuring the influence of W doping on the thermoelectric performance of Bi2O2Se according to any one of claims 1-4.
8. An information data processing terminal, characterized by The information data processing terminal is used to realize the system for measuring the influence of W doping on the thermoelectric performance of Bi2O2Se according to claim 5.
Citation Information
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