Theoretical optimization of CH3NH3PbI3 based perovskite photovoltaic cells

The design of perovskite photovoltaic cells (PPVs) is crucial for the efficient utilization of solar energy. In this study, we have optimized the thicknesses of the layers in “FTO/TiO2/CH3NH3PbI3/Spiro-OmeTAD/Au” PPV to minimize reflection losses and maximize light absorption, while maintaining free-to-free carrier recombination within the adequate limits. To enhance the transport properties of the transport layers (TLs), we implemented doping and determined optimal doping densities. We have also investigated the impact of difference in carrier mobilities between the TLs and the perovskite, and shown that the effect of lower mobilities of TLs can be compensated by altering their thicknesses. Moreover, we went further to identify optimal mobilities. The influence of energetic offsets at the electrode/TL interfaces on charge carrier extraction efficiency has also been examined, and an optimal range for these offsets has been determined. Additionally, we examined the effect of geminate recombination on device performance. The optimization has led to an outstanding improvement in the characteristic parameters of the device with a power conversion efficiency (η) of 30.68%.