Simulation-guided investigation of the effect of 2D perovskites on performances of 2D/3D mixed dimensional perovskite solar cells

Abstract

2D/3D mixed-dimensional Perovskite Solar Cells (PSCs) have attracted a great interest of scientists due to their balanced efficiency and stability. A detailed parametric investigation on 2D/3D mixed-dimensional PSCs is crucial to provide clear guidance for high-performance device fabrication. In this simulation-based study, 2D/3D mixed-dimensional PSCs were modeled using solar cell capacitance simulator (SCAPS)-1D software. The simulations were done by varying the thicknesses, defect densities, and recombination rates of the 2D and 3D layers, as well as interface defect densities and the series and shunt resistances of the device. The modeled device architecture was FTO/TiO₂/MAPbI₃/BDAMA₃Pb₄I₁₃/Cu₂O/Au, with BDAMA₃Pb₄I₁₃ and MAPbI₃ serving as the 2D and 3D perovskite layers, respectively. The results reveal that the defect density and the recombination rate of the 2D perovskite layer minimally influence performance compared to the 3D perovskite layer. Furthermore, the 3D/ETL interface is the dominant interface in charge transportation, while the HTL/2D interface has a negligible effect. The optimum performance occurred at a 2D layer thickness of 30 nm, 3D layer thickness of 1500 nm, with a 3D layer defect density of 1 × 1012 cm−3 and a recombination rate of 1×10−13 cm3/s. The performance, PCE, Voc, Jsc and FF, at aforementioned optimized conditions are 26.56%, 1.19 V, 25.09 mA/cm², and 89.13%, respectively. This study delivers valuable insights into experimental designs of 2D/3D mixed dimensional PSCs.