Computational investigation of electronic and optical properties of spinal sulfides Sc2XS4 (X= Zn, Mg and Be) for photovoltaic and solar cell applications

Abstract

Using the computational techniques, the cubic structure of spinel sulfides Sc2XS4 (X = Zn, Mg, and Be) were investigated for electronics, structural and optical properties. We evaluated the lattice parameter “a”, total density of state (DOS) and optical properties by the full-potential linearized augmented plane wave (FP-LAPW) method within the background of density functional theory (DFT) through the generalized gradient approximation (GGA). The Trans-Blaha modified Becke Johnson (TB-mBJ) potential approximation has been utilized to calculate the electronic bandgap as it is considered a good approach to reproduce the energy gap more accurately. The profile of electronic band structures disclosed the direct bandgaps of the magnitude 1.62, 2.30, and 1.60 eV for Sc2ZnS4, Sc2MgS4, and Sc2BeS4, respectively. Similarly, these materials display decent absorption and reflectivity in the UV region of light revealing the potential of these spinal sulfides as a shield against UV radiations. Our computed results of electronic and optical properties recommend that the studied spinel sulfides Sc2XS4 (X = Zn, Mg, and Be) would be suitable for photovoltaic and solar cell applications.