Perovskite solar cells have become a research hotspot in the photovoltaic field due to their excellent photoelectric performance and low-cost preparation processes. However, the environmental toxicity of traditional lead-containing perovskite materials and the optimization of device performance remain key issues limiting their commercial application. Numerical simulation methods provide an efficient and cost-effective approach for optimizing perovskite solar cell devices, allowing for rapid material screening and structural parameter optimization, thereby reducing experimental trial-and-error costs.
This study, based on SCAPS-1D, systematically investigates the performance of solar cells with the structure FTO/SnO₂/perovskite layer/Cu₂O/Au using numerical simulation methods. Seven different lead-free and lead-containing perovskite materials were selected as the light-absorbing layer. By comparative analysis of their photoelectric characteristics, the study explores the impact of perovskite layer thickness, electron transport layer thickness, hole transport layer thickness, interface defect state density, and carrier concentration on device performance. Furthermore, temperature testing and J-V and QE curve analyses were conducted on the optimized perovskite solar cells.The results indicate that excessive thickness of the perovskite layer increases carrier recombination rates, reducing cell efficiency. The optimized Cs₂PtI₆-based perovskite solar cell exhibits the best performance, with a power conversion efficiency of 27.95%, significantly higher than that of other lead-free and some lead-containing perovskite devices. Under extreme temperature conditions of 600 K, the PCE of Cs₂PtI₆ remains around 50% of its value at room temperature (300 K). This study reveals the effects of different perovskite materials and device parameters on photovoltaic performance through systematic numerical simulation analysis, providing a theoretical basis for designing efficient and stable perovskite solar cells.