Prediction of novel X 2 ZnZ 4 (X = Sc, Y; Z = S, Se) spinels materials for renewable energy applications

Abstract

Spinel materials have excellent properties for advance applications. These properties are largely depending on their accurate structure and composition. Here, in this study, we have used density functional theory calculations to study a few new and less explored spinel materials (X2ZnZ4 (X = Sc, Y; Z = S, Se)). Further, we have used modified Becke-Johnson exchange correlation potential for calculating the electronic and optical properties. All the spinel materials are found stable in the cubic phase with direct bandgap nature at Γ symmetry point. Band structures are found dispersive hence, we expect low effective masses and excellent transport properties. We have also calculated the absorption efficiencies of these spinel materials for soar cells applications. Scandium-based spinels, especially Sc2ZnSe4 are found with excellent absorption efficiencies. We expecting that this study will provide new candidates to the scientific community in the field of spinel materials.