Abstract

Density functional theory (DFT) is used to study the optical, structural, and electrical aspects of tetragonal tetrahedral compounds AFMgY in space group P4/nmm, where A = Ca–Ba and Y = P, As. The stated results are close to the experimental structural properties. The understudied compounds are visible light active bandgap semiconductors, as shown by the electronic characteristics of AFMgY (where A = Ca–Ba and Y = P, As). The electrical conductivity of the substances under investigation also indicates that they are semiconductors. According to our findings, the bandgap decreases with P, As, and Ca–Ba substitution while it increases from LDA to mBJ. According to the results, the compounds AFMgY (where A = Ca–Ba and Y = P, As) have dynamic optical properties in the visible range, making them promising candidates for optoelectronic devices and solar cell applications. These compounds are promising for thermoelectric material due to their high value of Seebeck coefficients, Power factors and ZT.

中文翻译：

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用于太阳能电池和热电应用的四元结构化合物 AFMgY（A = Ca-Ba 和 Y = P、As）的结构、光电和热电性能

摘要

密度泛函理论 (DFT) 用于研究 P4/nmm 空间群中四方四面体化合物 AFMgY 的光学、结构和电学方面，其中 A = Ca–Ba，Y = P, As。上述结果与实验结构特性接近。所研究的化合物是可见光活性带隙半导体，如 AFMgY 的电子特性所示（其中 A = Ca-Ba，Y = P、As）。所研究物质的电导率也表明它们是半导体。根据我们的研究结果，带隙随着 P、As 和 Ca-Ba 取代而减小，而从 LDA 到 mBJ 则增加。根据结果​​，化合物 AFMgY（其中 A = Ca-Ba，Y = P, As）在可见光范围内具有动态光学特性，使其成为光电器件和太阳能电池应用的有希望的候选者。这些化合物由于其塞贝克系数、功率因数和 ZT 值较高，因此有望成为热电材料。