Simulation and Optimization of Hole Transport Layer Performance of Lead‐Free Perovskite Solar Cells

This article employs a combined approach using SCAPS and MS software to screen the cell structure combinations of various cell materials such as MASnI 3 , FASnI 3 , TiO 2 , C60, spiro‐OMeTAD, PTAA, CuI, CuSCN, Cu 2 O, and NiO. The structure of lead‐free perovskite solar cells (PSCs): FTO/TiO 2 /MASnI 3 /Cu 2 O/Au is identified as having the best cell performance. Based on Molecular Dynamics theory, in combination with physical experimental preparation and characterization results, it is found that Cu 2 O thin films treated with annealing at 388 °C, as the hole transport layer material, can significantly enhance the performance of PSCs. This optimization led to power conversion efficiency ( PCE ) and fill factor ( FF ) performance indicators reaching 29.2% and 87.32%, achieving excellent cell performance.