Structural, opto-electronic, and transport properties of HgSc2S4 and HgSc2Se4 spinel compounds based on density functional theory

Abstract

In this work, we use the first-principles calculations to probe the electronic structure, optical and transport properties of the spinels HgSc2S4 and HgSc2Se4. We find that the systems are energetically and mechanically stable in cubic phase due to calculated values of high enthalpy formation energy and elastic constant, respectively. Interestingly, both HgSc2S4 and HgSc2Se4 spinels possesses a direct bandgap nature with a small gap of 0.95 eV and 0.45 eV. Additionally, a strong optical absorption appears for both HgSc2S4 and HgSc2Se4 spinels are below 4.0 eV, which make them promising for solar cells applications. Finally, the figure of merit (ZT), power factor, Seebeck coefficient, and electrical and thermal conductivity of thermoelectric properties are investigated using the BoltzTrap code.