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Electronic Structure, Optical, and Elastic Properties of AgGaS2 Crystal: Theoretical Study
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2022-06-21 , DOI: 10.1002/adts.202200247 M. Ya. Rudysh 1, 2, 3, 4 , N. Y. Ftomyn 2 , P. A. Shchepanskyi 1, 2, 4 , G. L. Myronchuk 3 , A. I. Popov 5 , N. Lemée 6 , V. Y. Stadnyk 2 , M. G. Brik 1, 7, 8, 9 , M. Piasecki 1, 10
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2022-06-21 , DOI: 10.1002/adts.202200247 M. Ya. Rudysh 1, 2, 3, 4 , N. Y. Ftomyn 2 , P. A. Shchepanskyi 1, 2, 4 , G. L. Myronchuk 3 , A. I. Popov 5 , N. Lemée 6 , V. Y. Stadnyk 2 , M. G. Brik 1, 7, 8, 9 , M. Piasecki 1, 10
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A comprehensive theoretical study of the structure, electronic, optical, and elastic properties of ternary semiconductor silver thiogallate crystal AgGaS2 is carried out based on the density functional theory and dipole electron shifting model (DES) for finding a structure–properties relationship. The deformation and displacement parameters, describing the deviation of the structural parameters of AgGaS2 from ideal chalcopyrite structure, are determined. It is noticed that the significant discrepancies concerning peculiarities of the band structure between initial results of the DFT-based calculation and the experiment for the titled crystal have been efficiently eliminated by choosing the proper DFT + U approach. By utilizing the calculated dielectric function for two principal directions, the refractive indices and extinction coefficients dispersions are determined. For the first time, the linear electro-optic properties, electrogyration coefficients, and second-order nonlinear optical coefficients of AgGaS2 crystals are calculated in the frame of the DES model. The elastic properties of the AgGaS crystal are analyzed in the frame of the calculated full matrix of elastic coefficients. A number of parameters, such as Young's modulus E, Poisson's ratio ν, bulk B, and shear G moduli are predicted for the crystal. The calculated anisotropy coefficients for the moduli show very good agreement with ones available from experiment.
中文翻译：
AgGaS2 晶体的电子结构、光学和弹性特性：理论研究
基于密度泛函理论和偶极电子位移模型 (DES) 对三元半导体硫代没食子酸银晶体 AgGaS 2的结构、电子、光学和弹性特性进行了全面的理论研究，以寻找结构-性能关系。变形和位移参数，描述AgGaS 2结构参数的偏差由理想的黄铜矿结构决定。值得注意的是，通过选择适当的 DFT + U 方法，可以有效地消除基于 DFT 的计算的初始结果与标题晶体的实验之间关于能带结构特性的显着差异。通过利用计算的两个主要方向的介电函数，确定折射率和消光系数色散。首次获得了 AgGaS 2的线性电光特性、电回转系数和二阶非线性光学系数晶体在 DES 模型的框架中计算。在计算的弹性系数全矩阵的框架中分析了 AgGaS 晶体的弹性特性。预测晶体的许多参数，例如杨氏模量E、泊松比ν、体积B和剪切G模量。计算出的模量各向异性系数与实验得到的系数非常吻合。
更新日期：2022-06-21
中文翻译：
AgGaS2 晶体的电子结构、光学和弹性特性：理论研究
基于密度泛函理论和偶极电子位移模型 (DES) 对三元半导体硫代没食子酸银晶体 AgGaS 2的结构、电子、光学和弹性特性进行了全面的理论研究，以寻找结构-性能关系。变形和位移参数，描述AgGaS 2结构参数的偏差由理想的黄铜矿结构决定。值得注意的是，通过选择适当的 DFT + U 方法，可以有效地消除基于 DFT 的计算的初始结果与标题晶体的实验之间关于能带结构特性的显着差异。通过利用计算的两个主要方向的介电函数，确定折射率和消光系数色散。首次获得了 AgGaS 2的线性电光特性、电回转系数和二阶非线性光学系数晶体在 DES 模型的框架中计算。在计算的弹性系数全矩阵的框架中分析了 AgGaS 晶体的弹性特性。预测晶体的许多参数，例如杨氏模量E、泊松比ν、体积B和剪切G模量。计算出的模量各向异性系数与实验得到的系数非常吻合。
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