The formation of undersaturated lead or iodide ions and I₂ on the perovskite surface can decrease the performance and stability of perovskite solar cells (PSCs). Additionally, the leakage of noxious lead limits the application of PSCs. Here, we develop a strategy for molecular modulation of a perovskite surface using thiol copper(II) porphyrin (CuP) to post-treat the perovskite film. The Raman spectra reveal that the CuP molecules anchor on the perovskite surface by a coordination interaction between the thiol-terminal of CuP and Pb ion in perovskite. DFT calculations demonstrate that the porphyrin core in CuP has a strong fixing effect on I⁻ and I₂ by the induction force and electrostatic attraction. Such a fixation was demonstrated by the shift of the UV absorption peak of I₂ in solution with the addition of CuP and the decreased defects density in the CuP-treated perovskite film. Finally, the modified PSCs exhibit an improved cell performance with the best efficiency up to 21.76% (certified 20.97%). The modified PSCs acquired significantly improved stability. In addition, there is almost no lead leakage from the treated film immersed in water. This work provides a surface modulation strategy by thiol CuP treatment to fabricate efficient, stable, and environmental-friendly PSCs.

钙钛矿表面上不饱和铅或碘离子和I ₂的形成会降低钙钛矿太阳能电池（PSC）的性能和稳定性。另外，有害铅的泄漏限制了PSC的应用。在这里，我们开发了使用硫醇铜（II）卟啉（CuP）对钙钛矿膜进行后处理的钙钛矿表面分子调控策略。拉曼光谱表明，CuP分子通过钙钛矿中CuP的巯基末端与Pb离子之间的配位相互作用而锚固在钙钛矿表面上。DFT计算表明，在世界杯卟啉核心对我很强的固定作用^-我₂通过感应力和静电吸引。通过添加CuP以及溶液中Cu 2处理的钙钛矿膜中缺陷离子密度的降低，I ₂在溶液中的UV吸收峰的移动证明了这种固定。最后，经过修饰的PSC表现出更高的电池性能，最高效率高达21.76％（经认证的20.97％）。改性的PSC获得了显着改善的稳定性。此外，浸入水中的处理过的薄膜几乎没有铅泄漏。这项工作通过硫醇CuP处理提供了一种表面调制策略，以制造出高效，稳定和环保的PSC。