Transition element copper, silver and gold doped beta-gallium oxide doped electronic structure and optical property analysis method based on analog simulation

Abstract

The invention relates to the technical field of analog simulation of semiconductor material science, and particularly discloses a transition element doped beta-gallium oxide electronic structure and optical property analysis method based on analog simulation. The method comprises the following steps: S1, selecting a beta gallium oxide material, and carrying out structure optimization to obtain an initial structure; s2, doping transition elements into the structure obtained in the S1 by using analog simulation software, and constructing a doped beta gallium oxide structure; s3, carrying out convergence test on the doping structure constructed in S2; s4, carrying out structure optimization calculation on the doping structure constructed in S2; s5, carrying out analog simulation analysis on the optimized doping structure; according to the method, the influence of the doped transition element on the electronic structure and the optical property of the beta gallium oxide material is systematically researched through an analog simulation technology, and a theoretical basis and experimental guidance are provided for designing and optimizing development of a novel beta gallium oxide photoelectric device with high performance.

Description

Technical Field

[0001] The present invention belongs to the technical field of simulation of semiconductor material science, and specifically relates to a method for analyzing the electronic structure and optical properties of β-gallium oxide doped with transition elements such as copper, silver and gold based on simulation. Background Art

[0002] With the rapid development of semiconductors, β-gallium oxide, as a semiconductor material with a wide bandgap (about 4.8 eV), has attracted widespread attention due to its excellent properties. Its unique crystal structure makes it potentially applicable in high-power electronic devices, ultraviolet detectors, and photoelectrocatalysis. However, the poor p-type conductivity of β-gallium oxide limits its application in optoelectronic devices. Therefore, improving its electronic structure and optical properties by doping with transition metal elements (such as copper, silver, and gold) has become a hot topic of research.

[0003] Through first-principles calculations, the researchers were able to deeply analyze the effect of doping on the electronic structure and optical properties of β-gallium oxide. Although previous studies have explored the effects of different doping elements on β-gallium oxide, systematic simulation analysis is still insufficient.

[0004] The present invention aims to comprehensively study the influence of doping transition elements on the electronic structure and optical properties of β-gallium oxide through simulation technology, so as to provide a theoretical basis for optimizing its performance in optoelectronic applications. Summary of the invention

[0005] The object of the present invention is to provide a method for analyzing the electronic structure and optical properties of β-gallium oxide doped with transition elements copper, silver and gold based on simulation, so as to solve the problems raised in the above background technology.

[0006] To achieve the above object, the present invention provides the following technical solutions:

[0007] A method for analyzing the electronic structure and optical properties of β-gallium oxide doped with transition elements copper, silver and gold based on simulation, comprising the following steps:

[0008] S1: Select appropriate β-gallium oxide material and optimize the structure to obtain the initial model;

[0009] S2: Based on the structure obtained in S1, transition elements copper, silver and gold are doped using finite element simulation software, and a model of β-gallium oxide after doping is constructed;

[0010] S3: A variety of doping configurations are obtained according to the atomic doping method and type. The β-gallium oxide lattice is fixed and copper, silver and gold atoms are respectively replaced with gallium atoms in β-gallium oxide to obtain a variety of different doping configurations;

[0011] S4: Use the first-principles finite element software to conduct convergence test on the doping structure constructed in S2 to ensure the accuracy of the simulation;

[0012] S5: Use the first-principles finite element software to perform structural optimization calculations on the doping structure constructed in S2, and use the Density Functional Theory (DFT) method of GGA+U for structural optimization;

[0013] S6: Use the first principle calculation finite element software to calculate the energy of the optimized doping structures in S1 and S5, and calculate the results of S5 according to the formula

[0014]

[0015] Perform binding energy calculations to obtain the lowest energy configuration, where E (TM-doped) Expressed as the total energy of the transition element doped β-gallium oxide system, E (β-氧化镓) is the total energy of β-gallium oxide, μ 镓 and μ TM are the chemical potentials of gallium and doped metal TM, respectively, q is the number of electrons transferred from the system during the formation of defect cells, and E F is the Fermi energy, E V is the valence band maximum (VBM) of β-gallium oxide;

[0016] S7: Use the most reasonable structure obtained in S6 to calculate properties, including band structure, state density and optical properties.

[0017] Preferably, the specific operation of constructing different doping structures in S3 is: fix the β-gallium oxide lattice, replace copper, silver and gold atoms respectively so that they replace gallium atoms in β-gallium oxide, and obtain a variety of different doping configurations. These include tetrahedral gallium atoms and octahedral gallium atoms. This multi-point consideration helps to more accurately predict the effect of doping elements on the electronic structure and optical properties of β-gallium oxide in simulation.

[0018] Preferably, in S4, the doped structure is subjected to cutoff energy and k-point tests respectively. This step is to ensure the accuracy and convergence of the simulation, which is crucial for obtaining reliable electronic structure and optical property analysis.

[0019] Preferably, in S5, the convergence test results are applied to the structural optimization parameters, and the doping structure is optimized using the Density Functional Theory (DFT) method of GGA+U. This method can more accurately describe the electron-electron interaction and correct related defects by introducing the Hubbard U term, thereby obtaining a more accurate band structure.

[0020] Compared with the prior art, the present invention has the following beneficial effects:

[0021] Through simulation technology, the influence of doping transition elements on the electronic structure and optical properties of β-gallium oxide materials is systematically studied, providing a theoretical basis and experimental guidance for the design and optimization of high-performance new β-gallium oxide optoelectronic devices.

[0022] Using first-principles calculation methods, the electronic structure and optical properties of doped β-gallium oxide materials are accurately simulated, which improves the accuracy and reliability of simulations.

[0023] By constructing doping configurations of a variety of different transition elements, it is possible to comprehensively analyze the effects of different doping elements on the properties of β-gallium oxide materials, providing more options and possibilities for experiments. BRIEF DESCRIPTION OF THE DRAWINGS

[0024] Figure 1 The structural diagram and model diagram of β-gallium oxide, Ga 1 and Ga 2 represent the positions of octahedron and tetrahedron respectively;

[0025] Figure 2 This is the energy band structure diagram of undoped β-gallium oxide;

[0026] Figure 3 This is the energy band structure diagram of copper-doped β-gallium oxide;

[0027] Figure 4 This is the energy band structure diagram of silver-doped β-gallium oxide;

[0028] Figure 5 This is the energy band structure diagram of gold-doped β-gallium oxide;

[0029] Figure 6 Schematic diagram of the state density of undoped β-gallium oxide;

[0030] Figure 7 This is a schematic diagram of the density of states of copper-doped β-gallium oxide;

[0031] Figure 8 This is a schematic diagram of the state density of silver-doped β-gallium oxide;

[0032] Fig. 9This is a schematic diagram of the state density of gold-doped β-gallium oxide;

[0033] Fig.10 This is a graph of the light absorption capacity of undoped β-gallium oxide;

[0034] Fig.11 This is a graph of the light absorption capacity of copper-doped β-gallium oxide;

[0035] Fig.12 This is a graph of light absorption capacity of silver-doped β-gallium oxide;

[0036] Fig.13 This is a graph showing the light absorption ability of gold-doped β-gallium oxide. DETAILED DESCRIPTION

[0037] The following will be combined with the drawings in the embodiments of the present invention to clearly and completely describe the technical solutions in the embodiments of the present invention. Obviously, the described embodiments are only part of the embodiments of the present invention, not all of the embodiments. Based on the embodiments of the present invention, all other embodiments obtained by ordinary technicians in this field without creative work are within the scope of protection of the present invention.

[0038] Embodiment 1:

[0039] See also Figures 1 to 13 As shown, a method for analyzing the electronic structure and optical properties of β-gallium oxide doped with transition elements based on simulation includes the following steps:

[0040] S1: Select appropriate β-gallium oxide material and perform structural optimization to obtain an initial structural model;

[0041] S2: Based on the structure obtained in S1, copper element is doped using finite element simulation software, and a copper-doped β-gallium oxide structure model is constructed;

[0042] S3: The specific operation of constructing the copper-doped β-gallium oxide structural model in S2 is to fix the β-gallium oxide lattice and replace the copper atoms with the gallium atoms in the β-gallium oxide to obtain the copper-doped β-gallium oxide structural model, which includes tetrahedral gallium atoms and octahedral gallium atoms. This multi-point consideration helps to more accurately predict the effect of doping elements on the electronic structure and optical properties of β-gallium oxide in simulation;

[0043] S4: Use the first-principles finite element calculation software to conduct a convergence test on the copper-doped β-gallium oxide structure model constructed in S2 to ensure the accuracy of the simulation;

[0044] S5: Use the first-principles calculation finite element software to perform structural optimization calculations on the copper-doped β-gallium oxide structure model constructed in S2, and use the Density Functional Theory (DFT) method of GGA+U for structural optimization;

[0045] S6: Use the first principle calculation finite element software to calculate the energy of the initial structure model in S1 and the optimized doping structure model in S5, and calculate the results obtained in S5 according to the formula

[0046]

[0047] Perform binding energy calculations to obtain the lowest energy configuration, where E (TM-doped) Expressed as the total energy of the transition element doped β-gallium oxide system, E (β-氧化镓) is the total energy of β-gallium oxide, μ 镓 and μ TM are the chemical potentials of gallium and doped metal TM, respectively, q is the number of electrons transferred from the system during the formation of defect cells, and E F is the Fermi energy, E V is the valence band maximum (VBM) of β-gallium oxide;

[0048] S7: Use the most reasonable structure obtained in S6 to calculate properties, including band structure, state density and optical properties.

[0049] In S4, the truncation energy and k-point test are performed on the copper-doped β-gallium oxide structure model. This step is to ensure the accuracy and convergence of the simulation, which is crucial for obtaining reliable electronic structure and optical property analysis.

[0050] In S5, the convergence test results were applied to the structural optimization parameters, and the Density Functional Theory (DFT) method of GGA+U was used to optimize the structure of the copper-doped β-gallium oxide structure model. This method can more accurately describe the electron-electron interaction and correct related defects by introducing the Hubbard U term, thereby obtaining a more accurate band structure.

[0051] In S7, the electronic and optical properties of the obtained reasonable structure are calculated, including but not limited to: band structure, state density and light absorption ability.

[0052] Finite element software was used to import the bulk structure of β-gallium oxide material, and a 1×2×2 supercell was performed on the material. The GGA+U functional was used in the Castep module to optimize the structure. Then, appropriate doping positions were selected in the optimized β-gallium oxide crystal structure, and copper was doped into the crystal structure to form a doping model.

[0053] The doped β-gallium oxide material obtained by S1 is tested for the convergence of cutoff energy and k-point using the first-principles calculation finite element software. The appropriate cutoff energy (630 eV in this case) and k-point grid (3x6x3 in this case) are selected to ensure the accuracy of the calculation results.

[0054] The results obtained from S5 were calculated using the first principle finite element software according to the formula

[0055]

[0056] Perform binding energy calculations to obtain the lowest energy configuration, where E (TM-doped) Expressed as the total energy of the transition element doped β-gallium oxide system, E (β-氧化镓) is the total energy of β-gallium oxide, μ 镓 and μ TM are the chemical potentials of gallium and doped metal TM, respectively, q is the number of electrons transferred from the system during the formation of defect cells, and E F is the Fermi energy, E V is the valence band maximum (VBM) of β-gallium oxide;

[0057] The properties of the reasonable structure obtained by S6 were calculated: energy band. After calculation, the band gaps of intrinsic β-gallium oxide and Cu-doped β-gallium oxide are 4.853 eV and 1.228 eV, respectively. Figure 2 and Figure 3 As shown, they changed the electronic interaction between gallium and oxygen atoms near the Fermi level and introduced impurity energy levels that play an important role in the electronic transitions around the Fermi level.

[0058] The properties of the reasonable structure obtained by S6 are calculated: the density of states (DOS), and the calculation results are as follows Figure 6 and Figure 7 As shown in Figure 2, the doping of these elements causes the O-2p state to migrate from the high energy region to the low energy region, while the Ga-3d state migrates to a lower energy level. Secondly, the d orbitals of these doping elements facilitate the electron transitions below the Fermi level.

[0059] The properties of the reasonable structure obtained in step 3 are calculated: light absorption capacity, the calculation results are as follows Fig.10 and Fig.11 As shown, copper doping causes the absorption peak to red-shift from the ultraviolet region to the visible light region as the relative atomic mass of the element increases, indicating that it is beneficial to expand the absorption region from the ultraviolet to the visible light range.

[0060] Example 2

[0061] See also Figures 1 to 13As shown, a method for analyzing the electronic structure and optical properties of β-gallium oxide doped with transition elements based on simulation includes the following steps:

[0062] S1: Select appropriate β-gallium oxide material and perform structural optimization to obtain an initial structural model;

[0063] S2: Based on the structure obtained in S1, silver is doped using finite element simulation software, and a silver-doped β-gallium oxide structure model is constructed;

[0064] S3: The specific operation of constructing the silver-doped β-gallium oxide structural model in S2 is to fix the β-gallium oxide lattice and replace the silver atoms with the gallium atoms in the β-gallium oxide to obtain the silver-doped β-gallium oxide structural model, which includes tetrahedral gallium atoms and octahedral gallium atoms. This multi-point consideration helps to more accurately predict the effect of doping elements on the electronic structure and optical properties of β-gallium oxide in simulation;

[0065] S4: Use the first-principles finite element calculation software to conduct a convergence test on the silver-doped β-gallium oxide structure model constructed in S2 to ensure the accuracy of the simulation;

[0066] S5: Use the first-principles calculation finite element software to perform structural optimization calculations on the silver-doped β-gallium oxide structure model constructed in S2, and use the Density Functional Theory (DFT) method of GGA+U for structural optimization;

[0067] S6: Use the first principle calculation finite element software to calculate the energy of the initial structure model in S1 and the optimized doping structure model in S5, and calculate the results obtained in S5 according to the formula

[0068]

[0069] Perform binding energy calculations to obtain the lowest energy configuration, where E (TM-doped) Expressed as the total energy of the transition element doped β-gallium oxide system, E (β-氧化镓) is the total energy of β-gallium oxide, μ 镓 and μ TM are the chemical potentials of gallium and doped metal TM, respectively, q is the number of electrons transferred from the system during the formation of defect cells, and E F is the Fermi energy, E V is the valence band maximum (VBM) of β-gallium oxide;

[0070] S7: Use the most reasonable structure obtained in S6 to calculate properties, including band structure, state density and optical properties.

[0071] In S4, the truncation energy and k-point test are performed on the silver-doped β-gallium oxide structure model. This step is to ensure the accuracy and convergence of the simulation, which is crucial for obtaining reliable electronic structure and optical property analysis.

[0072] In S5, the convergence test results were applied to the structural optimization parameters, and the Density Functional Theory (DFT) method of GGA+U was used to optimize the structure of the silver-doped β-gallium oxide structure model. This method can more accurately describe the electron-electron interaction and correct related defects by introducing the Hubbard U term, thereby obtaining a more accurate band structure.

[0073] In S7, the electronic and optical properties of the obtained reasonable structure are calculated, including but not limited to: band structure, state density and light absorption ability.

[0074] Finite element software was used to import the bulk structure of β-gallium oxide material, and a 1×2×2 supercell was performed on the material. The GGA+U functional was used in the Castep module to optimize the structure. Then, appropriate doping positions were selected in the optimized β-gallium oxide crystal structure, and silver was doped into the crystal structure to form a doping model.

[0075] The doped β-gallium oxide material obtained by S1 is tested for the convergence of cutoff energy and k-point using the first-principles calculation finite element software. The appropriate cutoff energy (630 eV in this case) and k-point grid (3x6x3 in this case) are selected to ensure the accuracy of the calculation results.

[0076] The results obtained from S5 were calculated using the first principle finite element software according to the formula

[0077]

[0078] Perform binding energy calculations to obtain the lowest energy configuration, where E (TM-doped) Expressed as the total energy of the transition element doped β-gallium oxide system, E (β-氧化镓) is the total energy of β-gallium oxide, μ 镓 and μ TM are the chemical potentials of gallium and doped metal TM, respectively, q is the number of electrons transferred from the system during the formation of defect cells, and E F is the Fermi energy, E V is the valence band maximum (VBM) of β-gallium oxide;

[0079] The properties of the reasonable structure obtained by S6 were calculated: energy band. After calculation, the band gaps of intrinsic β-gallium oxide and Cu-doped β-gallium oxide are 4.853 eV and 0.982 eV, respectively. Figure 2 and Figure 4 As shown, they changed the electronic interaction between gallium and oxygen atoms near the Fermi level and introduced impurity energy levels that play an important role in the electronic transitions around the Fermi level.

[0080] The properties of the reasonable structure obtained by S6 are calculated: the density of states (DOS), and the calculation results are as follows Figure 6 and Figure 8 As shown in Figure 2, the doping of these elements causes the O-2p state to migrate from the high energy region to the low energy region, while the Ga-3d state migrates to a lower energy level. Secondly, the d orbitals of these doping elements facilitate the electron transitions below the Fermi level.

[0081] The properties of the reasonable structure obtained in step 3 are calculated: light absorption capacity, the calculation results are as follows Fig.10 and Fig.12 As shown, silver doping causes the absorption peak to red-shift from the ultraviolet region to the visible light region as the relative atomic mass of the element increases, indicating that it is beneficial to expand the absorption region from the ultraviolet to the visible light range.

[0082] Example 3

[0083] See also Figures 1 to 13 As shown, a method for analyzing the electronic structure and optical properties of β-gallium oxide doped with transition elements based on simulation includes the following steps:

[0084] S1: Select appropriate β-gallium oxide material and perform structural optimization to obtain an initial structural model;

[0085] S2: Based on the structure obtained in S1, gold element is doped using finite element simulation software, and a structural model of β-gallium oxide doped with gold element is constructed;

[0086] S3: The specific operation of constructing the gold-doped β-gallium oxide structural model in S2 is to fix the β-gallium oxide lattice and replace the gold atoms with the gallium atoms in β-gallium oxide to obtain the gold-doped β-gallium oxide structural model, which includes tetrahedral gallium atoms and octahedral gallium atoms. This multi-point consideration helps to more accurately predict the effect of doping elements on the electronic structure and optical properties of β-gallium oxide in simulation;

[0087] S4: Use the first-principles finite element calculation software to conduct a convergence test on the gold-doped β-gallium oxide structure model constructed in S2 to ensure the accuracy of the simulation;

[0088] S5: Use the first-principles calculation finite element software to perform structural optimization calculations on the gold-doped β-gallium oxide structure model constructed in S2, and use the Density Functional Theory (DFT) method of GGA+U for structural optimization;

[0089] S6: Use the first principle calculation finite element software to calculate the energy of the initial structure model in S1 and the optimized doping structure model in S5, and calculate the results obtained in S5 according to the formula

[0090]

[0091] Perform binding energy calculations to obtain the lowest energy configuration, where E (TM-doped) Expressed as the total energy of the transition element doped β-gallium oxide system, E (β-氧化镓) is the total energy of β-gallium oxide, μ 镓 and μ TM are the chemical potentials of gallium and doped metal TM, respectively, q is the number of electrons transferred from the system during the formation of defect cells, and E F is the Fermi energy, E V is the valence band maximum (VBM) of β-gallium oxide;

[0092] S7: Use the most reasonable structure obtained in S6 to calculate properties, including band structure, state density and optical properties.

[0093] In S4, the truncation energy and k-point test are performed on the gold-doped β-gallium oxide structure model. This step is to ensure the accuracy and convergence of the simulation, which is crucial for obtaining reliable electronic structure and optical property analysis.

[0094] In S5, the convergence test results were applied to the structural optimization parameters, and the Density Functional Theory (DFT) method of GGA+U was used to optimize the structure of the gold-doped β-gallium oxide structure model. This method can more accurately describe the electron-electron interaction and correct related defects by introducing the Hubbard U term, thereby obtaining a more accurate band structure.

[0095] In S7, the electronic and optical properties of the obtained reasonable structure are calculated, including but not limited to: band structure, state density and light absorption ability.

[0096] Finite element software was used to import the bulk structure of β-gallium oxide material, and a 1×2×2 supercell was performed on the material. The GGA+U functional was used in the Castep module to perform structural optimization. Then, in the optimized β-gallium oxide crystal structure, appropriate doping positions were selected and gold was doped into the crystal structure to form a doping model.

[0097] The doped β-gallium oxide material obtained by S1 is tested for the convergence of cutoff energy and k-point using the first-principles calculation finite element software. The appropriate cutoff energy (630 eV in this case) and k-point grid (3x6x3 in this case) are selected to ensure the accuracy of the calculation results.

[0098] The results obtained from S5 were calculated using the first principle finite element software according to the formula

[0099]

[0100] Perform binding energy calculations to obtain the lowest energy configuration, where E (TM-doped) Expressed as the total energy of the transition element doped β-gallium oxide system, E (β-氧化镓) is the total energy of β-gallium oxide, μ 镓 and μ TM are the chemical potentials of gallium and doped metal TM, respectively, q is the number of electrons transferred from the system during the formation of defect cells, and E F is the Fermi energy, E V is the valence band maximum (VBM) of β-gallium oxide;

[0101] The properties of the reasonable structure obtained by S6 were calculated: energy band. After calculation, the band gaps of intrinsic β-gallium oxide and Cu-doped β-gallium oxide are 4.853eV and 1.648eV, respectively. Figure 2 and Figure 5 As shown, they changed the electronic interaction between gallium and oxygen atoms near the Fermi level and introduced impurity energy levels that play an important role in the electronic transitions around the Fermi level.

[0102] The properties of the reasonable structure obtained by S6 are calculated: the density of states (DOS), and the calculation results are as follows Figure 6 and Fig. 9 As shown in Figure 2, the doping of these elements causes the O-2p state to migrate from the high energy region to the low energy region, while the Ga-3d state migrates to a lower energy level. Secondly, the d orbitals of these doping elements facilitate the electron transitions below the Fermi level.

[0103] The properties of the reasonable structure obtained in step 3 are calculated: light absorption capacity, the calculation results are as follows Fig.10 and Fig.13 As shown, gold doping causes the absorption peak to red-shift from the ultraviolet region to the visible light region as the relative atomic mass of the element increases, indicating that it is beneficial to expand the absorption region from the ultraviolet to the visible light range.

[0104] The electronic structure and optical property analysis methods of β-gallium oxide doped with transition elements based on simulation include but are not limited to the above examples.

[0105] The above descriptions are merely embodiments of the present invention and are not intended to limit the scope of this patent. All equivalent structures and methods made using the contents of this specification and drawings are similarly included in the patent protection scope of the present invention.

[0106] Although embodiments of the present invention have been shown and described, it will be appreciated by those skilled in the art that various changes, modifications, substitutions and variations may be made to the embodiments without departing from the principles and spirit of the present invention, and that the scope of the present invention is defined by the appended claims and their equivalents.

Claims

1. A method for analyzing the electronic structure and optical properties of β-gallium oxide doped with transition elements based on simulation, characterized in that: The steps include: S1: Select appropriate β-gallium oxide material and perform structural optimization to obtain an initial structural model; S2: Based on the structure obtained in S1, transition elements are doped using simulation software, and a structural model of β-gallium oxide after doping is constructed; S3: The convergence test of the β-gallium oxide structure model after S2 doping was performed using the first-principles calculation software finite element software; S4: Use the first principle calculation software finite element software to perform structural optimization calculation on the β-gallium oxide structure model after S2 doping; S5: using the first principle calculation software finite element software to perform energy calculations on the initial structure model in S1 and the optimized doping structure model in S4; S6: The result obtained in S5 is calculated according to the formula: Perform binding energy calculations to obtain the lowest energy configuration, where E (TM-doped) Expressed as the total energy of the transition element doped β-gallium oxide system, E (β-氧化镓) is the total energy of β-gallium oxide, μ 镓 and μ TM are the chemical potentials of gallium and doped metal TM, respectively, q is the number of electrons transferred from the system during the formation of defect cells, and E F is the Fermi energy, E V is the valence band maximum (VBM) of β-gallium oxide; S7: Use the most reasonable structure obtained in S6 to calculate properties, including band structure, state density and optical properties.

2. The method for analyzing the electronic structure and optical properties of β-gallium oxide doped with transition elements based on simulation according to claim 1, characterized in that: The transition element is one of copper, silver or gold.

3. The method for analyzing the electronic structure and optical properties of β-gallium oxide doped with transition elements based on simulation according to claim 1, characterized in that: The specific operation of constructing the doping structure model in S2 is to fix the β-gallium oxide lattice and replace the transition element atoms with the gallium atoms in the β-gallium oxide to obtain the transition element doping configuration.

4. The method for analyzing the electronic structure and optical properties of β-gallium oxide doped with transition elements based on simulation according to claim 1, characterized in that: In S3, the cutoff energy and k-point test are performed on the doped β-gallium oxide structure model.

5. The method for analyzing the electronic structure and optical properties of β-gallium oxide doped with transition elements based on simulation according to claim 1, characterized in that: In S4, the convergence test results are applied to the structural optimization parameters, and the GGA+U Density Functional Theory (DFT) method is used to perform structural optimization on the doping structure model.

6. The method for analyzing the energy band structure and optical properties of β-gallium oxide doped with transition elements based on simulation according to claim 1, characterized in that: In S7, the electronic structure and optical properties of the obtained doping structure are calculated, including energy band, state density, light absorption coefficient, etc.

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