Insight into the electronic, optical, and transport properties of novel BaLaCuX3 (X = S, Se, and Te) quaternary chalcogenides

Abstract

Quaternary chalcogenides are among the most investigated materials for their outstanding performance in optoelectronics and thermoelectric applications. Here we examined the electronic structure, optical, and thermoelectric features of novel BaLaCuX3 (X = S, Se, and Te) within the context of density functional theory. A direct band gap nature at Γ-point for the three materials was noticed using the accurate TB-mBJ (Tran-Blaha modified Becke-Johnson) potential. A decrease in the bandgap by the substitution of S and Se with Te was observed, due to the more electropositive nature of Te as compared to S and Se atoms. We investigated the linear optical properties including all the significant optical parameters and explained them for their possible applications in optoelectronics. Furthermore, the important thermoelectric transport nature of these studied systems was calculated and the obtained results were discussed, suggesting the suitability of these materials in thermoelectric applications. This present work would be a qualitative theoretical investigation of the behavior of these materials in advanced technological applications, including optoelectronics and thermoelectricity.