Structural, elastic, electronic, optical and thermoelectric properties of oxychalcogenides BiCuChO (Ch = S and Se): A computational study

Abstract

The purpose of this article is to investigate the structural, elastic, electronic, optical and thermoelectric properties of BiCuChO (Ch = S and Se) oxysulfides and oxyselenides, respectively using a full potential linearized augmented plane wave (FP-LAPW) scheme based on the density functional theory. The results of optoelectronic properties revealed that our layered oxychalcogenides with the tetragonal ZrCuSiAs type structure exhibit semiconducting behavior with indirect band gap and are among promising material for future sustainable photovoltaics. Accordingly, we intend to combine the first-principles band structure calculations and the semi-classical Boltzmann transport theory. Further, to obtain the intrinsic lattice thermal conductivity, we have use deformation potential approximation (DP) based on the adapting Bardeen–Shockley theory using slack’s equation, it would be possible to predict the thermoelectric performance as a function of the chemical potential at various temperatures. Obviously, we conclude that BiCuChO (Ch = S and Se) are suitable candidates of a new design for photovoltaic-thermoelectric generator hybrid system.