Insights into the structural, electronic and optical properties of X$_2$MgZ$_4$($X=$ Sc, Y; $Z=$ S, Se) spinel compounds: Materials for the future optoelectronic applications

Abstract

Direct bandgap bulk materials are very important for the optical applications. It is therefore important to predict new materials with the desired properties. In the present work, density functional theory is applied to study different physical properties of X$_2$MgZ$_4$($X=$ Sc, Y; $Z=$ S, Se) spinel compounds. Generalized gradient approximation is used to analyze the structural and elastic parameters while modified Becke Johnson exchange potential is applied to calculate electric band profiles and optical properties. All the studied compounds are stable in the cubic structure. Also the energy bandgap is of direct nature. Therefore these compounds can find useful applications in the optoelectrics devices. Optical properties of the compounds are studied in terms of dielectric function, refractive index, extinction coefficient, optical conductivity and reflectivity. The transport parameters like electrical conductivity, Seebeck coefficient, and thermal conductivity are also evaluated.