First-principles investigation of the electronic band structures and optical properties of quaternary ABaMQ4 (A = Rb, Cs; M = P, V; and Q = S) metal chalcogenides

Abstract

In this paper, we study the optoelectronic properties of quaternary metal chalcogenide semiconductor ABaMQ4 (A = Rb, Cs; M = P, V; and Q = S) compounds using state-of-the-art density functional theory (DFT) with TB-mBJ approximation for the treatment of exchange-correlation energy. In particular, the electronic and optical properties of the relaxed geometries of these compounds are investigated. Our first-principles ab-initio calculations show that the CsBaPS4 and RbBaPS4 compounds have direct bandgaps whereas the CsBaVS4 compound exhibits indirect bandgap nature. Importantly, the theoretically calculated values of the bandgaps of the compounds are consistent with experiment. Furthermore, our analysis of the electronic charge densities of these compounds indicates that the above quaternary chalcogenides have mixed covalent and ionic bonding characters. The effective masses of these compounds are also calculated which provide very useful information about the band structure and transport characteristics of the investigated compounds. Similarly, high absorptivity in the visible and ultraviolet regions of the electromagnetic spectrum possibly predicts and indicates the importance of these materials for potential optoelectronic applications in this range.