Optimizing Lead-Free Chalcogenide Perovskite Solar Cells: A Path to High Efficiency and Stability for Renewable Energy Conversion

Chalcogenide perovskites have emerged as promising materials for energy conversion applications due to their remarkable durability, Earth abundance, and nontoxic nature. Despite the exceptional optical, electronic, mechanical, and electrical properties of perovskite materials, the instability and long-term health concerns associated with inorganic and organic lead-based perovskite solar cells have spurred parallel research on less toxic alternatives. In this study, a numerical modeling-guided optimization approach was employed to design highly efficient lead-free n–i–p barium zirconium selenide (BaZrSe3) perovskite solar cells. Exploring the impact of different hole and electron transport layers (HTLs and ETLs) on device performance, we systematically optimized various parameters including the doping density of HTLs/ETLs, perovskite layer thickness, absorption layer N A/N D, and defect density. Numerically simulated SCAPS 1D simulations were instrumental in exploring the parameter space. The optimized BaZrSe3-based perovskite solar cells exhibited impressive characteristics, including a short-circuit current density of 45.87 mA/cm2, an open-circuit voltage of 0.8192 V, a fill factor of 85.72%, and a theoretical power conversion efficiency of 32.22%. Additionally, quantum efficiencies of 98% were achieved. This research underscores the potential of BaZrSe3 as a lead-free chalcogenide perovskite material for generating nontoxic, renewable energy. The thermal stability of chalcogenide perovskite solar cells at room temperature further enhances their viability for practical applications. The presented findings contribute to ongoing efforts to develop environmentally friendly and stable alternatives in the field of solar energy conversion.