Heterojunction Active Layer MAPbI3 /CsPbI3 Design for High-Performance Perovskite Solar Cells: A Computational Analysis Achieving 20.5% Efficiency

Abstract

Abstract This simulation study employed three distinct perovskite solar cell (PCS) structures: double electron transport layer (DETL) composed of (10–50 nm) TiO2/ (50 nm) ZnO, double hole transport layer (DHTL) incorporated of (20–100 nm) MoOx/ (200 nm) Spiro-OMeTAD, and double active layer (DAL) consisted of (300 nm) MAPbI3/ (50–150 nm) CsPbI3 based PSCs separately. These configurations aimed to increase the charge carrier population and enhance fast electron and hole injection towards the electrodes in PSCs-based MAPbI3. Then, a morphological simulation study was conducted to evaluate the spatial distribution of the electron charge carrier density within the ETL, HTL, and perovskite materials. Additionally, the investigation delved into charge carrier density, charge carrier generation, and recombination within the thin-film materials, and compared the performance of single and doubling layers of PSCs. Notably, the simulation results demonstrated a remarkable power conversion efficiency (PCE) of 20.52% for the heterojunction active layers structure, surpassing the PCE of 19.8% and 18.5% were achieved for the DHTL and DETL configuration, respectively. Moreover, the PCE of the cell enhanced by 29% with the DAL (200 nm MAPbI3/150 nm CsPbI3) structure compared to the reference cell. This study provides meaningful information for advancing the realm of high-efficiency planar PSCs founded on double absorber layer structure.