Abstract Magnesium based spinel chalcogenides MgY2Z4 (Z = S and Se) have recently become a focus of renewed research interest owing to their high magnesium mobility; making them potential candidates for Mg batteries. In addition, the existence of a >1 eV band gaps in MgY2Z4 compounds also make them interesting for opto-electronic device operating in the visible to UV range of electromagnetic spectrum. Our calculations indicate that the electronic properties computed using the mBJ-LDA + SOC are in good agreement with earlier DFT calculations. The optical properties of the two compounds are examined as a function of incident photon energy, which indicate that these materials can be utilized in optical devices operating in visible and UV region of electromagnetic spectrum. The transport properties are also computed using BoltzTrap code where the variation of electrical conductivity, thermal conductivity and Seebeck coefficient with chemical potential and temperature is examined.

中文翻译：

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镁基MgY2Z4（Z = S和Se）尖晶石的电子、光学和传输特性的密度泛函理论研究

摘要 镁基尖晶石硫族化物 MgY2Z4（Z = S 和 Se）由于其高镁迁移率，最近成为研究热点。使它们成为镁电池的潜在候选者。此外，MgY2Z4 化合物中 >1 eV 带隙的存在也使它们对在电磁光谱的可见光至紫外范围内工作的光电器件感兴趣。我们的计算表明，使用 mBJ-LDA + SOC 计算的电子特性与早期的 DFT 计算非常一致。这两种化合物的光学特性作为入射光子能量的函数进行检查，这表明这些材料可用于在电磁光谱的可见光和紫外区工作的光学器件。