STRUCTURAL, ELECTRONIC AND OPTICAL PROPERTIES OF BaSnA3 (A=S or Se); A DFT study

Abstract

Chalcogenide perovskites play an important role in the solar cell photovoltaic applications. A lot of researches in the present decade studied these materials, such as optical and photo-electric properties. Herein we are applied first principles density functional theory (DFT) to study the structural, electronic and optical properties of BaSnS3 and BaSnSe3 compounds. Gradient generalized approximations GGA-PBE and GGA-WC from the DFT was implemented in CASTEP (Cambridge Serial Total Energy Package) and used
in our calculations. Results indicated that both BaSnS3 and BaSnSe3 crystallize in the orthorhombic structure and have a semi-conductivity behavior with energy gap between 0,35 eV and 0,97 eV. This paper prospects more works in the perovskites based-Sn.