Calculations of the Structural, Electronic, Optical, and Elastic Parameters of CdSiX2 (X = P, As) Compounds Based on First-Principles Theory,Physica Status Solidi (B) - Basic Solid State Physics

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Calculations of the Structural, Electronic, Optical, and Elastic Parameters of CdSiX2 (X = P, As) Compounds Based on First-Principles Theory
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2022-07-19 , DOI: 10.1002/pssb.202200177
Tiouiri Hadda _{1,

2} , Baaziz Hakim _{1,

2} , Torkia Ghellab _{1,

2} , Charifi Zoulikha _{1,

2}

Affiliation

Density functional theory is used to investigate the structural, electronic, optical, and mechanical aspects of the chalcopyrites CdSiP₂ and CdSiAs₂ using both the generalized gradient approximation and the local density approximation. The substitution of As for P alters the lattice constants, elastic constants, and dielectric characteristics considerably. The theoretical calculations correspond reasonably well with experimental data and other theoretical computations. The results of the electronic band structure analysis indicate that all of the compounds investigated are semiconductors with direct bands located at the Γ point. CdSiP₂ possesses the highest elastic constants and bulk modulus, whereas CdSiAs₂ has the highest values of shear modulus and Young's modulus. Moreover, specific focus is also given to obtaining the orientation-dependent linear compressibility and Young's modulus. In bulk, CdSiP₂ and CdSiAs₂ are isotropic, although their Young's modulus is anisotropic. In addition, the optical response of the compounds is examined in the energy range of 0–14 eV in terms of dielectric functions, optical reflectivity, refractive index, extinction coefficient, optical conductivity, and electron energy loss. The computed optical results indicate that all compounds exhibit optical polarization anisotropy, making them suitable for optoelectronic devices.

中文翻译：

基于第一性原理理论计算 CdSiX2 (X = P, As) 化合物的结构、电子、光学和弹性参数

密度泛函理论用于研究黄铜矿 CdSiP ₂和 CdSiAs ₂的结构、电子、光学和机械方面，同时使用广义梯度近似和局部密度近似。用 As 代替 P 会显着改变晶格常数、弹性常数和介电特性。理论计算与实验数据和其他理论计算相当吻合。电子能带结构分析的结果表明，所研究的所有化合物都是直接能带位于Γ点的半导体。CdSiP ₂具有最高的弹性常数和体积模量，而 CdSiAs ₂具有最高的剪切模量和杨氏模量值。此外，还特别关注获得方向相关的线性压缩率和杨氏模量。大体上，CdSiP ₂和CdSiAs ₂是各向同性的，尽管它们的杨氏模量是各向异性的。此外，在介电函数、光反射率、折射率、消光系数、光导率和电子能量损失方面，研究了化合物在 0-14 eV 能量范围内的光学响应。计算的光学结果表明所有化合物都表现出光学偏振各向异性，使其适用于光电器件。

更新日期：2022-07-19

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