DFT investigations on optoelectronic spectra and thermoelectric properties of barium cadmium disulphide (BaCdS2)

Abstract

Narrow band gap materials attracted much attention in the field of optoelectronics for several applications such as infrared radiation detection. In present study, electronic, optical and thermoelectric spectra of BaCdS2 have been studied using density functional theory (DFT) calculations. Electronic study of barium cadmium sulphide (BaCdS2) indicates narrow bandgap (less than 1 eV, underestimated relative to the literature value) and good optical and thermoelectric properties. Optical spectra of BaCdS2 show that absorption lies in visible and near UV region of the radiation. Thus, it seems to have potential applications in optoelectronics. Thermoelectric properties favor the semiconducting nature with high Seebeck coefficient and dominant character of p-type charge carriers.