The impact of molecular orientation on carrier transfer characteristics at a phthalocyanine and halide perovskite interface

to MPc molecules. In contrast, the face-on configuration has no such barrier, facilitating the hole transfer, while at the same time the desirable alignment of the conduction band suppresses the electron-hole recombination. Therefore, the face-on configuration is clearly found to be more suitable for the photovoltaic process, in line with the experimental reports. Our work emphasizes the impact of MPc orientation upon perovskite solar cell efficiency besides other factors such as Pc thin film's mobility and morphology, and provides insightful guidance to efficient and stable hole transport layers.