Numerical investigation of structural optimization and defect suppression for high-performance perovskite solar cells via SCAPS-1D

This work proposes a simple simulation method for the optimization of n-i-p perovskite solar cell (PSCs) via SCAPS-1D and aims to achieve high-performance devices. Nowadays, the carrier recombination induced by heavy defects in bulk and interfaces is one of the main obstacles which restricts PSC efficiency and is also harmful to device stability. Here we modify the MAPbI₃ device through a series of structural and basic optimizations, including the thickness of each layer, carrier diffusion length, interface recombination, doping concentration and overall series resistance. Through the modified simulation, a high-performance MAPbI₃ device with suppressed recombination and optimized structure is realized, resulting in an encouraging power conversion efficiency of 20.09%, an enhanced V _oc of 1.087 V, J _sc of 22.56 mA cm⁻² and an FF of 78.5%. These findings unveil the critical effect of defect suppression on PSCs and offer a simple method to achieve high-performance devices.