基于第一性原理计算的β-GaO的电子和光学性质。
The calculated electronic and optical properties of β-GaO based on the first principles.
作者信息
Wang Yan-Ru, Bai Zhi-Xin, Liu Qi-Jun, Liu Zheng-Tang, Jiang Cheng-Lu
机构信息
College of Water Conservancy and Hydropower Engineering, Sichuan Agricultural University, Ya' an, 625014, China.
School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, 610031, China.
出版信息
J Mol Model. 2024 Apr 2;30(4):116. doi: 10.1007/s00894-024-05907-2.
INTRODUCTION
The electronic and optical properties of β-Ga2O3 have been investigated by CASTEP using first principles. It is found that β-Ga2O3 has an indirect band gap and the conduction band base is located at the Γ point. The stability of β-Ga2O3 is demonstrated by the calculation of elastic constants, and the ductility of β-Ga2O3 is demonstrated by the ratio of Poisson's ratio to shear modulus. The optical property analysis shows that β-Ga2O3 has a high absorption capacity in the ultraviolet region, but a low absorption capacity in visible and infrared light.
CONTEXT
The structure, optical, and electronic properties of β-GaO are calculated and analyzed based on first-principles calculation. The optimized structures of β-GaO are in good agreement with previously studied. In this paper, the elastic, electronic, and optical properties of β-GaO are calculated.
METHODS
The CASTEP code was employed to execute these calculations in the present work, where the exchange-correlation interactions were treated in the generalized gradient approximation (GGA) using the Perdew-Burke-Ernzerhof (PBE) functional in the geometry optimizations and electronic and elastic properties.
引言
CASTEP 使用第一性原理对β-Ga2O3 的电子和光学性质进行了研究。发现β-Ga2O3 具有间接带隙，导带底位于Γ点。通过弹性常数计算证明了β-Ga2O3 的稳定性，通过泊松比与剪切模量之比证明了β-Ga2O3 的延展性。光学性质分析表明，β-Ga2O3 在紫外区域具有高吸收能力，但在可见光和红外光区域吸收能力较低。
背景
基于第一性原理计算对β-GaO 的结构、光学和电子性质进行了计算和分析。β-GaO 的优化结构与先前研究结果吻合良好。本文计算了β-GaO 的弹性、电子和光学性质。
方法
在本工作中使用 CASTEP 代码执行这些计算，在几何优化以及电子和弹性性质方面，采用广义梯度近似（GGA）中的 Perdew-Burke-Ernzerhof（PBE）泛函处理交换关联相互作用。
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