Numerical simulation and comparative theoretical analysis of performance optimization for perovskite solar cells based on SCAPS-1D

<sec>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 encounter key problems that limit their commercial applications. 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. </sec><sec>Based on SCAPS-1D, this work systematically investigates the performance of solar cells with the structure FTO/SnO<sub>2</sub>/perovskite layer/Cu<sub>2</sub>O/Au by using numerical simulation. Seven different lead-free and lead-containing perovskite materials are selected as the light-absorbing layer. By the comparative analysis of their photoelectric characteristics, this work explores the influences 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 <i>J</i>-<i>V</i> and QE curve analyses are conducted on the optimized perovskite solar cells. The results indicate that excessive thickness of the perovskite layer increases carrier recombination rate, thereby reducing cell efficiency. The optimized Cs<sub>2</sub>PtI<sub>6</sub>-based perovskite solar cell exhibits the best performance, with a power conversion efficiency of 27.95%, which is much higher than those of other lead-free and some lead-containing perovskite devices. Under extreme temperature conditions of 600 K, the PCE of Cs<sub>2</sub>PtI<sub>6</sub> remains around 50% of its value at room temperature (300 K). This study reveals the influences 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.</sec>