Investigation of the electronic and optical properties of the compound Ba2BBiO6 (B = Sm, Tb) double perovskite oxides and their potential applications in photovoltaic cells

Abstract

This study focuses on the investigation of the electronic and optical properties of the double perovskite compound Ba₂BBiO₆, where the B-site is occupied by either samarium or terbium, employing advanced computational methods within the framework of Density Functional Theory (DFT). The findings reveal that Ba₂SmBiO₆ exhibits spin-dependent halfmetallic behavior, indicating its suitability for spintronic applications, whereas Ba₂TbBiO₆ demonstrates direct bandgap semiconducting behavior, making it a promising material for solar energy harvesting and photodetection. These results underscore the potential of these compounds in the development of high-efficiency, cost-effective photovoltaic devices