Metal halide perovskite solar cell (PSC) is the recently emerged type of solar cells in photovoltaic field. With more than a decade of continuous study and development, PSC exhibited outstanding performance in power conversion efficiency (PCE) that exceeded 26%, and their highly adjustable energy bandgap (E_g) ensured them able to be integrated into different application scenarios for future commercialization. Among all types of configurations of PSCs, inverted perovskite solar cell (IPSC) shows the most advantage in commercial configurations, and thus receiving more and more attention in recent years.

Aiming to gain further comprehension about semiconductor properties of PSC and receive high performance PSCs, all devices discussed in the thesis are based on the configuration of inverted structure, and triple-cation perovskite recipe is used as the photoactive layer for systematical studies. Firstly, self-assembly monolayer (SAM), traditional organic and inorganic hole transport layer (HTL) materials are initially studied by discussing relative alignment of energy bands and device performance. NiO_x / SAMs hybrid HTL structure is found to be an outstanding configuration for prototype IPSC fabrication, yet still leaves device with requirement of further passivation processes. Therefore, in the next work, a further integrative passivation strategy is provided aiming to solve the previously found issues. By introducing the additive into the perovskite precursor and forming buffer layer, passivation at the interface of buried perovskite and NiO_x@SAM surface is realized. Finally, both upper and buried layers of perovskite are studied as the advanced step of the previous works. The corresponding passivation material is provided to realize PCE improvement of 24.2% as the champion PCE with concurrent passivation strategy.