Leadfree Perovskite Solar Cell

The growing demand for eco-friendly and high-efficiency solar energy technologies has driven the exploration of lead-free perovskite materials as viable alternatives to traditional lead-based compounds. This project investigates the photovoltaic performance of a novel lead-free chalcogenide perovskite, BaHfS₃, under pressure-tuned conditions (0 GPa and 25 GPa) using SCAPS-1D simulation software. At 25 GPa, BaHfS₃ exhibits a direct bandgap of 1.30 eV — nearly ideal for single-junction photovoltaic applications under the Shockley–Queisser limit. A total of 64 device configurations were tested by varying Electron Transport Layer (ETL) and Hole Transport Layer (HTL) materials. The optimal structure identified was FTO/CdS/BaHfS₃/NiO/Au, achieving a power conversion efficiency (PCE) of 28.71% with a Voc of 0.9591 V, Jsc of 34.42 mA/cm², and FF of 86.98%. Key parameters including absorber layer thickness, doping concentration, defect density, and series/shunt resistance were systematically optimized. The study confirms BaHfS₃ as a sustainable and efficient absorber layer with significant potential for next-generation non-toxic and stable photovoltaic technologies.