High‐Performance Perovskite Solar Cells via Simulation Interactive Technology

CsPbBr₃ film possesses high stability and easy manufacturing characteristics, rendering it attractive for applications in perovskite solar cells (PSCs). However, optical loss and energy level matching of different material layers are still the major factors, limiting the performance of PSCs. Herein, the finite element method (FEM) and density functional theory (DFT) calculations composed of simulation interaction technology are used to study the effects of different electron transport layer and hole transport layer materials on the optical performance of different PSC configurations. The effect of the charge transport layer (CTL) material and CsPbBr₃ on the energy level matching and charge transport of the device is explained. The FEM simulation results show that inorganic CTL materials produce less parasitic absorption than the organic materials. The DFT calculation results give the microscopic design rules of the CTL material. In addition, PSCs with a light‐trapping structure are designed, which effectively suppressed surface reflection. Finally, through the screening of CTL materials and the design of advanced light‐trapping structures, the photocurrent of PSCs is increased by 69.8% (from 5.30 to 9.00 mA cm⁻²). This work provides a novel model for the screening of CTL materials for inorganic PSCs.