摘要： Passivation strategies were considered as one of the most efficient methods to suppress non-radiative recombination of organic-inorganic lead halide perovskite solar cells (PSCs), then, as well as, were widely employed as passivation agents, according to the previous reports. Anchoring g-leading to tremendous photovoltaic performance. An innovative 2D polymer, graphitic carbon nitride (g-C3N4), as well as various organic groups (amino, sulfonic, nitrato and hydroxy group) leading to tremendous photovoltaic performance. C3N4 and the aforementioned organic groups as additives in perovskite could both heal charged defects around the grain boundaries by passivating the charge recombination center. Besides, the crystalline quality could also be enhanced by the incorporation of g-C3N4, leading to improved conductivity of perovskite light absorber films that is beneficial for benign charge extraction efficiency. Inspiring of the underlining mechanisms, we designed a series of novel passivation molecules, functionalized g-C3N4 (F-C3N4) with assorted organic groups, yielding to champion power conversion efficiency (PCE) of 20.08% for NO3-C3N4 based p-i-n structure PSC, in comparison with that of PSC without passivation (17.85%). These findings presented an efficient strategy to understand and design multiple facets of applications of novel passivation molecules to further improve the PCE of PSCs.