Chemical passivation of ionic defects in perovskite materials is an effective strategy to reduce charge recombination in perovskite solar cells (PSCs). Although several additives have been used for this purpose, the passivation mechanisms of different functional groups have remained unclear. Herein, the effect of molecules possessing multiple functional anchoring is systematically investigated. Three different multifunctional molecules namely 5‐aminoisophthalic acid (AIA), 5‐hydroxyisophthalic acid (HIA), and chelidamic acid (CA) are strategically chosen. These molecules not only take part in the crystallization process but also passivate the trap states effectively. CA shows superior passivation capacity among all with a better dipolar electron density distribution. The passivated films have considerably improved morphology with fewer pin holes, larger grains, and lower trap states in comparison to the pristine film. CA‐passivated p–i–n structured photovoltaic devices demonstrate the best power conversion efficiency (PCE) of 19.06% with an impressive open circuit voltage (V_OC) of 1.097 V, whereas pristine devices show a PCE of 13.60% and V_OC of 0.972 V. Moreover, the modified device reveals notable thermal and ambient stability in comparison to the pristine device due to lower defect states and reduced ion migration.

中文翻译：

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通过多功能锚固技术对高效稳定的钙钛矿型太阳能电池进行MAPbI3的有效陷阱钝化

钙钛矿材料中离子缺陷的化学钝化是减少钙钛矿太阳能电池（PSC）中电荷复合的有效策略。尽管已经为此目的使用了几种添加剂，但是不同官能团的钝化机理仍然不清楚。在本文中，系统地研究了具有多功能锚定的分子的作用。从战略上选择了三种不同的多功能分子，即5-氨基间苯二甲酸（AIA），5-羟基间苯二甲酸（HIA）和氯胺酸（CA）。这些分子不仅参与结晶过程，而且有效地钝化了陷阱态。CA在所有偶极电子密度分布中均表现出优异的钝化能力。钝化膜的针孔更少，形态得到了显着改善，与原始薄膜相比，颗粒更大，陷阱状态更低。经过CA钝化的p–i–n结构光伏器件展示了19.06％的最佳功率转换效率（PCE），并具有令人印象深刻的开路电压（V _OC）为1.097 V，而原始器件的PCE为13.60％，而V _OC为0.972V。此外，与原始器件相比，改进的器件由于较低的缺陷状态和减少的离子迁移而具有显着的热稳定性和环境稳定性。