Perylene derivatives are a family of well‐known organic electron‐transporting materials with excellent photochemical and thermal stabilities, and have been widely used in various optoelectronic devices. In this work, two diphenylamine functionalized N‐annulated perylenes are reported as hole‐transporting materials (HTMs) for perovskite solar cells. Through joint theoretical and experimental studies, the HTM employing a methoxyphenyl lateral substituent is found to feature a closer stacking distance and better aggregate connectivity in the solid film than its analogue with the bulky 2‐hexyldecyl lateral substituent, contributing to a higher hole mobility and a remarkably enhanced device performance of perovskite solar cells. This work demonstrates the significant influence of lateral substituents of HTMs on the intermolecular packing and solid microstructure, giving a clear insight on the molecular design of high‐performance organic semiconductors.

中文翻译：

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钙钛矿型太阳能电池的N环Per基空穴传输剂：横向取代基的重要影响

ylene衍生物是一系列众所周知的有机电子传输材料，具有出色的光化学和热稳定性，已被广泛用于各种光电设备中。在这项工作中，两个二苯胺官能化的N据报道，环氧化ann是钙钛矿太阳能电池的空穴传输材料（HTM）。通过联合的理论和实验研究，发现采用甲氧基苯基侧基取代基的HTM与具有较大的2-己基癸基侧基取代基的类似物相比，在固体膜中具有更近的堆积距离和更好的聚集连接性，从而有助于更高的空穴迁移率和钙钛矿太阳能电池的器件性能显着提高。这项工作证明了HTM的侧向取代基对分子间堆积和固体微结构的重大影响，为高性能有机半导体的分子设计提供了清晰的见识。