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.