Optimization and simulation of a 27.74% efficient Dion-Jacobson perovskite solar cell employing PeDAMA₄Pb₅I₁₆

This study demonstrates the design and simulation of a high-efficiency perovskite solar cell (PSC) utilizing the Dion-Jacobson (DJ) 2D perovskite material PeDAMA₄Pb₅I₁₆ as the absorber. SCAPS-1D modeling was employed to optimize the device architecture: Au/Cu₂O/PeDAMA₄Pb₅I₁₆/PCBM/FTO. We utilized -phenyl-C61-butyric acid methyl ester (PCBM) as the electron transport layer due to its excellent electron mobility and solution processability. Fluorine-doped tin oxide coated glass was used as the transparent conductive substrate owing to its high electrical conductivity and optical transparency. The optimized cell achieved an impressive power conversion efficiency of 27.74%, with an open-circuit voltage of 1.86 V, short-circuit current density of 16.21 mA/cm², and fill factor of 91.96%. The simulation systematically investigated the effects of absorber and transport layer thicknesses, doping concentrations, defect densities, series and shunt resistances, as well as operational temperature. In line with established SCAPS-1D practices, absorber thickness and open-circuit voltage were explicitly analysed, revealing how recombination dynamics and carrier transport mechanisms directly affect device performance. The results underscore the necessity of optimizing each layer’s parameters - particularly maintaining low defect concentrations and precisely tuning doping levels in the PeDAMA₄Pb₅I₁₆ absorber, Cu₂O hole transport layer, and PCBM electron transport layer. These strategies proved vital for maximizing both efficiency and stability. The DJ-2D perovskite architecture exhibited excellent thermal and electronic robustness, highlighting its promise for future photovoltaic technologies.