Band gap engineering and enhanced optoelectronic performance by varying dopant concentration in RbSr[formula omitted]Sn[formula omitted]Cl[formula omitted]: Ab-inito study

Abstract

In the pursuit of eco-friendly solar cells, the exploration of lead-free perovskite halides has gained momentum. This study examines tin (Sn) doping effects on RbSrCl3, a lead-free perovskite, using density functional theory (DFT). Systematically varying Sn doping (25%, 50%, 75%, 100%), the research reveals consistent mechanical stability of the doped systems. Notably, an inverse relationship emerges: increased Sn dopant reduces bandgap values, enhancing visible range absorption of the hybrid perovskite materials which is crucial for solar efficiency. Extending simulations to 14 eV, optical properties like refractive index, absorption coefficient, and conductivity are explored offering a comprehensive understanding of the materials’ optical behavior. In summary, Sn-doped hybrid perovskite materials exhibit both mechanical stability and tunable optoelectronic properties, positioning them as promising candidates for solar cell technology. The study is a significant step in advancing environmentally conscious solar cell technologies for sustainable energy applications.