Advanced numerical modeling of perovskite (CH3NH3PbI3) solar cells using SCAPS-1D optimizing layer architecture for enhanced efficiency

This study compares conventional ITO/ZnO/MAPbI3/NiO/Au and ETL-free ITO/MAPbI3/NiO/Au solar cells using a revised SCAPS-1D model incorporating consistent material parameters, explicit bulk and interface defects, and carrier-selective contacts. The baseline model was benchmarked against related experimental and numerical devices, while coupled absorber thickness–defect density and doping–interface defect density analyses were performed. The corrected conventional cell achieved V OC =1.0023 V, J SC =22.67 mA cm −2 , FF=86, and a PCE of 19.64%. The physical analysis showed that ZnO improves electron selectivity, whereas its removal increases sensitivity to the MAPbI3/ITO interface. Shockley–Read–Hall recombination was the dominant loss mechanism, mainly within the absorber and near the electron-extraction interface. The final ETL-free performance will be reported after completion of the fully converged one-sun simulations.