Computational analysis and optimization of novel CH 3 NH 3 SnI 3 /CuAlO 2 organic perovskite interface for photovoltaic applications

Abstract Lead-free perovskite solar cells (PSCs) offer an eco-friendly solution to the environmental and health risks associated with lead-based photovoltaics. This study explores the performance of a PSC using methylammonium tin iodide (CH 3 NH 3 SnI 3 ) as the absorber layer. Using the SCAPS-1D simulation studio, we have successfully optimized key parameters, including absorber defect density, electron transport material layer thickness of 0.1 μ m, which corresponds to the optimized SnO₂ thickness that provides sufficient electron extraction while minimizing series resistance and interfacial recombination, optical absorber layer thickness (1.10 μ m for CH 3 NH 3 SnI 3 ), and Hole Transport Material layer thickness (0.35 μ m for CuAlO 2 ), thereby achieving enhanced device performance. The absorber layer thickness, in particular, plays a crucial role in optimizing light absorption and charge transport, directly affecting the device’s efficiency. The optimized configuration yielded a short-circuit current density (J sc ) of 35.02852 mA cm −2 , an open-circuit voltage (V oc ) of 0.82115 V, and a fill factor of 75.19%, resulting in a power conversion efficiency (PCE) of 21.63%. Additionally, we investigate the effect of temperature (260 K–320 K) on a proposed PSC structure, demonstrating improved efficiency with increasing temperatures, as V oc increases from 0.815 V to 0.825 V and PCE rises from 19.2% to 21.8%. These findings underscore the potential of lead-free CH 3 NH 3 SnI 3 -based PSCs as sustainable, high-efficiency alternatives for future photovoltaic applications.