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Method for calculating beta-gallium oxide charge transfer based on hybrid functional theory

A gallium trioxide and charge transfer technology, applied in computing, electrical digital data processing, design optimization/simulation, etc., can solve the problem of low accuracy of supercell charge transfer, achieve low cost, high accuracy, and easy operation Effect

Active Publication Date: 2018-07-20
HARBIN INST OF TECH
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0004] The purpose of the present invention is to solve the problem of low accuracy of the existing density functional-based method for calculating the charge transfer of supercells containing defects, and propose a method for calculating the charge transfer of β-gallium trioxide based on hybrid functional

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  • Method for calculating beta-gallium oxide charge transfer based on hybrid functional theory
  • Method for calculating beta-gallium oxide charge transfer based on hybrid functional theory
  • Method for calculating beta-gallium oxide charge transfer based on hybrid functional theory

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specific Embodiment approach 1

[0027] Specific implementation mode one: combine figure 1 To illustrate this embodiment, the specific process of the method for calculating the charge transfer of β-gallium trioxide based on hybrid functional in this embodiment is as follows:

[0028] Step 1: Use FINDIT software to find β-Ga 2 o 3 The lattice parameters of β-Ga 2 o 3 The experimental results of the lattice parameter of α=90°, β=103.7°, γ=90°;

[0029] a is the unit cell side length parameter of the lattice, b is the unit cell side length parameter of the lattice, c is the unit cell side length parameter of the lattice, and α, β, γ are the three angle parameters of the unit cell of the lattice;

[0030] Literature Search β-Ga 2 o 3 The bandgap width of the crystal lattice, the bandgap width is 4.5-5.0eV;

[0031] (The literature is C. Janowitz, V. Scherer, M. Mohamed, A. Krapf, H. Dwelk, R. Manzke, Z. Galazka, R. Uecker, K. Irmscher and R. Fornari / / New or J. Phys. 13 (2011) 085014. PHYSICAL REVIEW B...

specific Embodiment approach 2

[0043] Specific embodiment two: the difference between this embodiment and specific embodiment one is: adopt VASP software in the described step two to beta-Ga 2 o 3 The lattice parameters are optimized, and the specific process is as follows:

[0044] make β-Ga 2 o 3 All plane wave cutoff energy is 400eV, K point is 1×1×1, β-Ga 2 o 3 Electronic convergence accuracy is 1E-5, β-Ga 2 o 3 The ion convergence accuracy is 1E-2, resulting in β-Ga 2 o 3 The lattice parameter of the lowest energy point is α=90°, β=103.67°, γ=90°.

[0045] Other steps and parameters are the same as those in Embodiment 5.

specific Embodiment approach 3

[0046] Specific embodiment three: the difference between this embodiment and specific embodiment one or two is: the corresponding data (a and a ratio, b and b ratio, c and c ratio, α and α ratio, the ratio of β to β, the ratio of γ to γ, and the difference between 3% and 10%, and meet the forbidden band width of 4.86eV. Find β-Ga in step 1 2 o 3 The forbidden band width of the crystal lattice is within 4.5-5.0eV, and the simulation results are considered to be consistent with the experimental results.

[0047] Other steps and parameters are the same as those in Embodiment 1 or Embodiment 2.

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Abstract

The invention discloses a method for calculating beta-gallium oxide charge transfer based on a hybrid functional theory, relates to a method for calculating the beta-gallium oxide charge transfer, andbelongs to the field of calculation in beta-Ga2O3 charge transfer. The purpose is to solve the problem that in an existing method based on the hybrid functional theory, the accuracy rate is low whentransfer of charge with supercells with defects is calculated. The method includes the processes that a lattice parameter and an energy gap of the beta-gallium oxide (beta-Ga2O3) are obtained; a lattice parameter and an energy gap of the lowest energy point of the beta-Ga2O3 are obtained; according to the lattice parameters and the energy gaps, a simulation result and an experimental result are identical; the spatial distribution of electrons of the beta-Ga2O3 with defects is calculated; A and B are read through VESTA software, and difference making is performed on the spatial distribution ofthe electrons of the A and B, so that differential charge is obtained.

Description

technical field [0001] The present invention relates to a method for calculating the charge transfer of beta-gallium trioxide. Background technique [0002] Due to β-Ga 2 o 3 Wide bandgap at 4.2-5.1eV, excellent chemical stability and thermal stability, thus attracting widespread attention in many aspects, such as photocatalysts, ultraviolet detectors, gas sensors and light-emitting diodes. Compared with other wide bandgap semiconductor materials (SiC and GaN), β-Ga 2 o 3 The manufacturing cost is low, the operating temperature is high, and the breakdown voltage is high. However, existing fabrication processes, such as metalorganic chemical vapor deposition (MOCVD), hydride vapor phase epitaxy (HVPE), molecular beam epitaxy (MBE), etc., are prone to introduce material defects, resulting in changes and photoexcited electronic transitions. This electronic excitation process can be explained from the perspective of simulation calculations. Density functional (DFT) ignores...

Claims

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Application Information

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IPC IPC(8): G06F17/50
CPCG06F30/20
Inventor 李兴冀杨剑群刘超铭魏轶聃吕钢董尚利
Owner HARBIN INST OF TECH
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