First principle study of optoelectronic and thermoelectric properties of magnesium based MgX2O4 (X = Sb, Bi) spinels

Abstract

The structural, electronic, optical, and thermoelectric properties of MgX2O4 (X ​= ​Sb, Bi) are addressed by density functional theory (DFT). The thermodynamic stability is confirmed by means of formation energy. Band structure calculation by modified Becke and Johnson potential (TB-mBJ) reveals MgSb2O4, and MgBi2O4 possess indirect band gaps of 1.49 ​eV, and 2.35 ​eV. Optical properties are analysed by dielectric constants, absorption, refraction, refractive index etc. Further, the thermoelectric performance of these materials is explored by electrical conductivity, thermal conductivity, power factor, Seebeck coefficient, and figure of merit (ZT). The magnitude of ZT at room temperature are 0.74 and 0.72 for MgSb2O4 and MgBi2O4 led that these materials are remarkable for thermoelectric devices.