Perovskite solar cells present one of the most prominent photovoltaic technologies, yet their stability, and engineering at the molecular level remain challenging. We have demonstrated multifunctional molecules to improve the operating stability of perovskite solar cells while depicting a high-power conversion efficiency. The multifunctional molecule 4-[(trifluoromethyl) sulphanyl]-aniline (4TA) with trifluoromethyl (−CF₃) and aniline (−NH₂) moieties is meticulously designed to modulate the perovskite. The −CF₃ and −NH₂ functional groups have strong interaction with perovskite to suppress surface defects to improve device stability, as well as obtain large crystal grains through delaying crystallization. Moreover, this −CF₃ forms a hydrophobic barrier on the surface of the perovskite to prevent cell decomposition. Consequently, the performance of the perovskite solar cells is remarkably improved with the efficiency increased from 18.00% to 20.24%. The perovskite solar cells with multifunctional molecular maintaining 93% of their original efficiency for over 30 days (∼ 55% humidity) in air without device encapsulation, exhibiting a high long-term stability. Moreover, the lead leakage issue of perovskite solar cells has also been suppressed by the built-in 4TA molecule, which is beneficial to environment-friendly application. Ultimately, we believe this multifunctional small molecule provides an available way to achieve high performance perovskite solar cells and the related design strategy is helpful to further develop more versatile materials for perovskite-based optoelectronic devices.

钙钛矿太阳能电池是最突出的光伏技术之一，但其稳定性和分子水平的工程设计仍然具有挑战性。我们已经展示了多功能分子，以提高钙钛矿太阳能电池的运行稳定性，同时描绘出高功率转换效率。具有三氟甲基 (-CF ₃ ) 和苯胺 (-NH ₂ ) 部分的多功能分子 4-[(三氟甲基) 硫烷基]-苯胺 (4TA)经过精心设计以调节钙钛矿。-CF ₃和-NH ₂官能团与钙钛矿具有强相互作用以抑制表面缺陷以提高器件稳定性，以及通过延迟结晶获得大晶粒。此外，这 -CF₃在钙钛矿表面形成疏水屏障以防止细胞分解。因此，钙钛矿太阳能电池的性能显着提高，效率从18.00%提高到20.24%。具有多功能分子的钙钛矿太阳能电池在没有器件封装的情况下在空气中保持 93% 的原始效率超过 30 天（~55% 湿度），表现出很高的长期稳定性。此外，钙钛矿太阳能电池的铅泄漏问题也被内置的4TA分子所抑制，有利于环保应用。最终，