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

Abstract

This article employs a combined approach using SCAPS and MS software to screen the cell structure combinations of various cell materials such as MASnI₃, FASnI₃, TiO₂, C60, spiro-OMeTAD, PTAA, CuI, CuSCN, Cu₂O, and NiO. The structure of lead-free perovskite solar cells (PSCs): FTO/TiO₂/MASnI₃/Cu₂O/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 Cu₂O 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.