The loss of organic components from perovskites has inevitably triggered a series of undesirable results, including ion migration, increased defects, and organic vapors, which severely limit the performance of perovskite solar cells (PSCs) and impede their progress toward commercial applications. To circumvent this issue, we report a novel covalent bonding strategy by employing bis-diazirine (BD) molecules to covalently bond organic cations of perovskites. Experimental and ab initio simulation results confirmed the efficacy of BD molecules to strongly immobilize the organic cations and eventually enhance the thermal, illumination, and electrical bias resistance properties of perovskites. Consequently, highly efficient (24.36% efficiency, certified 24.02%) and ultra-stable PSCs were realized, which retained 98.6% of their initial efficiency even after 1,000 h of operational tests.

钙钛矿中有机成分的损失不可避免地引发了一系列不良结果，包括离子迁移、缺陷增加和有机蒸气，这严重限制了钙钛矿太阳能电池（PSC）的性能并阻碍了其商业应用的进展。为了规避这个问题，我们报告了一种新的共价键合策略，即使用双二氮丙啶 (BD) 分子共价键合钙钛矿的有机阳离子。实验和从头算模拟结果证实了 BD 分子强烈固定有机阳离子并最终增强钙钛矿的热、光照和电偏压电阻性能的功效。因此，实现了高效（24.36% 效率，认证为 24.02%）和超稳定的 PSC，即使经过 1,000 小时的运行测试，它仍保持其初始效率的 98.6%。