Computational investigation of antimony-doped CsSnCl3 halide perovskites: Insights into structural, electronic, optical, and photovoltaic performance analysis

Antimony (Sb)-doped CsSnCl${}_3$ halide perovskites have emerged as promising candidates for lead-free perovskite solar cells due to their enhanced stability and tunable optoelectronic properties. This study employs first-principles Density Functional Theory (DFT) calculations to investigate the structural, electronic, optical properties of pristine and Sb-doped CsSnCl${}_3$, and SCAPS-1D simulations to investigate the photovoltaic characteristics of CsSnCl${}_3$. Structural optimizations reveal stable lattice configurations, with doping slightly expanding the lattice parameters. Sb doping significantly widens the bandgap from 0.95 eV (pristine) to 1.93 eV (3.7% doping) transitioning the material to an n-type semiconductor. Optical analyses show enhanced absorption and refractive properties in the visible spectrum, vital for efficient light harvesting. SCAPS-1D simulations indicate a PCE of 22.79% for CsSnCl${}_3$ based solar cell, with optimal absorber thickness at 1300 nm. The results demonstrate that Sb doping addresses the stability issues of tin-based perovskites while enhancing their photovoltaic performance, paving the way for sustainable, lead-free solar technologies.