Computational investigations of electronic and optical properties of ZnGa2X4 (X= S, Se): A promising solar PV material

Abstract

In present paper, we discuss the first principle optoelectronic properties for ZnGa2X4 (X= S, Se) compounds. The current work have been carried out using full-potential linearized augmented plane wave (FP-LAPW) mechanism, employing density functional theory (DFT) within Perdew-Burke-Ernzerhof (PBEsol) exchange correlation approximation over Wien2k package. A direct band gap of 2.38eV and 1.51eV is found for ZnGa2S4 and ZnGa2Se4 compounds, at gama-symmetry point of Brillion zone (BZ). Moreover, optical properties like dielectric functions, absorption coefficient, refractive index, reflectivity, loss and conductivity spectra are also reported over here in order to examine their usefulness in solar cell and other optoelectronic devices.