如何发展高效稳定的钙钛矿太阳能电池是光伏领域的一个关键科学问题。钙钛矿薄膜中的晶界缺陷是限制其效率和稳定性提升的重要因素。本项目拟设计合成含特殊基团的单一异构体的可热聚合C60二取代衍生物，通过原位构筑可热聚合富勒烯/钙钛矿双交联结构来钝化钙钛矿的晶界缺陷和增加晶界稳定性，进而提高钙钛矿器件的效率和稳定性。首先，利用定位基团的位阻作用合成含特殊基团的单一异构体的可热聚合C60二取代衍生物。然后，以复合钙钛矿为研究体系，研究不同结构的可热聚合C60二取代衍生物构筑的可热聚合富勒烯/钙钛矿双交联结构对钙钛矿薄膜的微纳结构、电荷输运及器件效率和稳定性的影响规律。最后，建立可热聚合富勒烯分子结构与器件性能的科学关系，实现高效稳定的碳基钙钛矿电池器件。项目研究成果可阐明可热聚合富勒烯衍生物提高钙钛矿器件效率和稳定性的微观机制，为进一步设计高性能钙钛矿太阳能电池的功能性材料提供科学依据和理论支撑。

How to fabricate efficient and stable perovskite solar cells is one of the key scientific issues in the field of photovoltaics. The defect in the perovskite films is a key factor for limiting the efficiency and stability of the perovskite solar cells. This project devotes to designing and synthesizing thermally polymerizable bis-adduct C60 derivatives with isomer free, and constructing of thermally polymerizable fullerene/perovskite double cross-linked structure in-situ to passivate the grain boundary defects and improve the grain boundary stability of the perovskite, thus increasing the efficiency and stability of the device. Firstly, thermally polymerizable bis-adduct C60 derivatives with isomer free will be synthesized by the steric hindrance of the localization group. Then, we will construct the fullerene/perovskite double cross-linked structure in the mixed-cation/mixed-halide perovskite layer. The influence of the different molecular thermally polymerizable bis-adduct C60 derivatives on the micro-nano structure, carrier transport, device efficiency and stability will be investigated. Finally, the scientific relationship between the molecular structure of the thermally polymerizable fullerenes and the device performance will be established, and thus the efficiency and stability of carbon-based perovskite devices will be improved. This project is proposed to clarify the microscopic mechanism of the thermal polymerization of fullerene derivatives to improve the efficiency and stability of the device, and to provide scientific basis and theoretical support to the further design of functional materials for high performance perovskite solar cells.