All inorganic mixed‐halide CsPbI₂Br perovskites with suitable bandgap and superior thermal durability have ignited rising interests in the field of perovskite solar cells (PSCs). However, the serious energy losses derived from deleterious trap‐assisted defects–induced notorious nonradiative recombination and inferior moisture durability are still the primary hindrance on the way to develop high‐performance CsPbI₂Br PSCs. Herein, a novel passivation strategy is presented by introducing dual‐functionalized bidentate molecule 2‐(2′‐thienyl)pyridine (2‐ThPy) to modulate perovskite crystallization and passivate halogen vacancy defects. Compared with monodentate counterparts, 2‐ThPy can anchor Pb²⁺ sites via S and N atomic bonding simultaneously, and the synthesized CsPbI₂Br films exhibit enlarged grain size, show advantages to passivate defect states, and dramatically reduce trap density, thereby lessening the detrimental carrier recombination. Consequently, a champion power conversion efficiency (PCE) of 12.69% with negligible hysteresis is delivered for the fabricated CsPbI₂Br PSCs treated with 2‐ThPy. Moreover, the moisture stability of CsPbI₂Br PSCs with 2‐ThPy is also greatly enhanced, and the device without encapsulation retains 92% of initial PCE value after 30 days aging under 25 °C and 40% relative humidity in ambient environment. The bidentate molecules passivation strategy paves a promising avenue to implement efficient and stable inorganic PSCs.

中文翻译：

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高性能和稳定的无机CsPbI2Br钙钛矿太阳能电池的有效双齿分子钝化策略

具有合适的带隙和优异的热耐久性的所有无机混合卤化物CsPbI ₂ Br钙钛矿激发了人们对钙钛矿太阳能电池（PSC）的兴趣。但是，由有害的陷阱辅助缺陷引起的严重能量损失（导致臭名昭著的非辐射重组和较差的耐湿性）仍然是开发高性能CsPbI ₂ Br PSC的主要障碍。本文通过引入双功能化双齿分子2–（2'-噻吩基）吡啶（2-ThPy）提出了一种新颖的钝化策略，以调节钙钛矿的结晶并钝化卤素空位缺陷。与单齿同行相比，2-ThPy可以锚定Pb ²⁺同时通过S和N原子键结合位点，合成的CsPbI ₂ Br薄膜具有更大的晶粒尺寸，显示出钝化缺陷态的优势，并大大降低了陷阱密度，从而减少了有害的载流子复合。因此，对于经过2-ThPy处理的CsPbI ₂ Br PSC ，可提供12.69％的冠军功率转换效率（PCE），且滞后可以忽略不计。此外，CsPbI ₂的水分稳定性具有2-ThPy的Br PSC也得到了极大的增强，并且没有封装的器件在25°C下老化30天后以及在周围环境中的相对湿度为40％时，仍保留了初始PCE值的92％。双齿分子的钝化策略为实现高效，稳定的无机PSC铺平了希望的途径。