Designing architecture and performance evaluation of solar cells with MAPbI ₃ and Cs ₂ CuSbCl ₆ perovskites as active layers

The rapid advancement of perovskite solar cells (PSCs) has revolutionized the field of photovoltaics due to their high-power conversion efficiency (PCE) and low-cost fabrication potential. However, the widespread use of lead-based perovskites such as MAPbI 3 raises environmental and stability concerns, motivating the search for lead-free alternatives with comparable performance. This study aims to perform a comprehensive comparative analysis of (MAPbI[Formula: see text] and (Cs 2 CuSbCl[Formula: see text] as active layers in device architectures to evaluate their photovoltaic performance with environmental compatibility. Using one-dimensional numerical simulations, the energy band alignment, internal electric field distribution, carrier generation–recombination rates and current density–voltage characteristics were systematically investigated for varying perovskite layer thicknesses (0.2–1.2[Formula: see text] [Formula: see text]m). The MAPbI 3 -based device exhibited a peak short-circuit current density ([Formula: see text] of 25.6[Formula: see text]mA/cm 2 , open-circuit voltage ([Formula: see text] of 1.10[Formula: see text]V, fill factor (FF) of 83.5% and PCE of 23.56% at 1[Formula: see text] [Formula: see text]m thickness. In contrast, the Cs 2 CuSbCl 6 -based device achieved [Formula: see text] [Formula: see text]mA/cm 2 , [Formula: see text] = 1.12[Formula: see text]V, FF [Formula: see text] 85.7% and a slightly higher PCE of 23.92% under the same conditions. The simulation further revealed that charge recombination at the perovskite/ETL interface decreases by [Formula: see text]18% in the Cs 2 CuSbCl 6 structure, improving its long-term operational stability. These findings highlight that Cs 2 CuSbCl 6 can serve as a promising lead-free alternative to MAPbI 3 , offering comparable efficiency with enhanced environmental sustainability. The study provides valuable design insights for developing next-generation, sustainable perovskite photovoltaic devices that balance efficiency, safety and durability.