Computational investigation of Sb-doped CsSnBr3: insights into structural, electronic, optical, and photovoltaic performance analysis

Abstract This study explores the impact of antimony (Sb) doping on cesium tin bromide (CsSnBr 3 ), a lead-free perovskite material, for solar cell applications. Density Functional Theory (DFT) is utilized to investigate the structural, electronic, and optical properties of both pristine and Sb-doped CsSnBr 3 . The DFT analysis reveals that Sb doping enhances material stability, while also improving optical absorption and tuning the electronic bandgap for better visible-light harvesting. In parallel, the Solar Cell Capacitance Simulator in One Dimension (SCAPS-1D) is employed to assess the photovoltaic performance of pristine CsSnBr 3 , yielding a baseline efficiency of up to 19.25%. The SCAPS-1D simulation is limited to the undoped material, establishing a reference point for solar cell performance. Based on the DFT findings, Sb doping is inferred to potentially enhance photovoltaic efficiency beyond this baseline. These results highlight Sb-doped CsSnBr 3 as a promising, efficient, and eco-friendly alternative to toxic lead-based perovskites for sustainable solar energy technologies.