Abstract

This research explored the physical properties of AuMTe₂ (M = Ga, In) chalcopyrite compound. We employ the full-potential linearized augmented plane wave (FP-LAPW) method in combination with the Tran-Blaha modified Becke–Johnson potential (TB-mBJ) as well as the generalized gradient approximation (GGA-PBE(96)), local density approximation (LDA) and Wu–Cohen generalized gradient approximation (WC-GGA) for the exchange–correlation potentials to analyze the structural, electronic and optical properties. The results are presented for lattice constant, bulk modulus, its pressure derivative, density of state (DOS) and optical properties. The structural and electronic outcomes obtained in this study align well with existing theoretical data. Our investigation revealed that the studied compounds exhibit a direct band gap, with average energy gaps of order of 0.281 eV for AuGaTe₂ and 0.092 eV for AuInTe₂ compounds, respectively. Optical properties, encompassing reflectivity R(w), absorption coefficient α(ω), refractive index n(ω), optical conductivity σ(ω), extinction coefficient k(ω) and energy loss function L(ω) are determined from real and imaginary parts of the computed dielectric function within the frameworks of the modified Becke–Johnson plus PBE-GGA(96), LDA and WC-GGA exchange–correlation potentials. The computed optical properties reveal minimal energy loss and reflectivity, alongside satisfactory absorption capability and optical conductivity within the infrared and visible spectral regions. These findings indicate potential applications in fields such as infrared absorption technologies and optoelectronic industries. This marks the initial quantitative theoretical forecast of the optical properties for these chalcopyrite compounds, necessitating experimental confirmation.

中文翻译：

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第一性原理计算黄铜矿化合物 AuMTe2 (M = Ga, In) 的结构电子和光学性质

摘要

_{本研究探讨了AuMTe 2} ( M = Ga, In)黄铜矿化合物的物理性质 。我们采用全势线性化增强平面波（FP-LAPW）方法结合Tran-Blaha修改的贝克-约翰逊势（TB-mBJ）以及广义梯度近似（GGA-PBE（96）），局部密度近似（LDA）和Wu-Cohen广义梯度近似（WC-GGA）用于交换相关势来分析结构、电子和光学特性。结果显示了晶格常数、体积模量、其压力导数、态密度 (DOS) 和光学性质。本研究中获得的结构和电子结果与现有的理论数据非常吻合。_{我们的研究表明，所研究的化合物表现出直接带隙，AuGaTe 2}化合物的平均能隙为 0.281 eV ，AuInTe ₂化合物的平均能隙为 0.092 eV。光学特性，包括反射率R ( w )、吸收系数α ( ω )、折射率n ( ω )、光导率σ ( ω )、消光系数k ( ω ) 和能量损失函数 L ( ω ) 由实数和能量损失函数L ( ω ) 确定修正的 Becke-Johnson 加上 PBE-GGA(96)、LDA 和 WC-GGA 交换相关势的框架内计算的介电函数的虚部。计算出的光学特性显示出最小的能量损失和反射率，以及红外和可见光谱区域内令人满意的吸收能力和光导率。这些发现表明其在红外吸收技术和光电工业等领域的潜在应用。这标志着对这些黄铜矿化合物的光学性质的初步定量理论预测，需要实验确认。