The role of spin-orbit coupling on the optical and thermoelectric properties of pristine and defective CsSnCl₃

This study employed density functional theory calculations to provide predictions regarding the optoelectronic and thermoelectric properties of both pristine and defective CsSnCl₃ in their respective cubic and tetragonal phases. In this study, we provide novel findings about the influence of spin-orbit coupling (SOC) on the optical and thermoelectric characteristics of these systems. When considering the phenomenon of SOC, it is noticed that these materials have enhanced absorption capabilities in the visible range compared to their counterparts without SOC, owing to their unique band characteristics. The compounds, regardless of the inclusion of SOC, exhibit a figure of merit that is approximately equal to unity. This characteristic suggests that these materials hold promise as possible candidates for use in photovoltaics and thermoelectrics.