Hole Transport Layer Optimization for Mixed Halide Perovskite based Solar Cells to achieve Better Photovoltaic Performance

Methylammonium lead iodide (MAPbI₃) has been emerged out as an efficient perovskite absorber material in solar cell applications and extensively studied on both experimental and theoretical fronts. However, these MAPbI₃-based perovskite solar cells (PSCs) undergo degradation due to thermal instability of MAPbI3, which in-turn deteriorates the performance of PSC for a long-run. In this work, we deal with the computational analysis of mixed-halide MAPb(I_1-xCl_x)₃ based PSCs by changing hole transport layers (HTLs) so that higher efficiency can be aimed. It has been observed that not only the appropriate band alignment of HTL with perovskite, but the mobility of HTL also play a pivotal role in achieving the better photovoltaic (PV) performance. Furthermore, it is noteworthy that Cu₂O exhibits a better PV performance in contrast to other HTLs considered in our study. Thus, the present simulation work paves a path for the experimentalists to design similar PSCs by cutting-down the cost of experimental trials.