For organic–inorganic hybrid perovskite solar cells (PSCs), the volatilization of organic components and the presence of undercoordinated Pb²⁺ ions are the primary causes of device stability imbalance. These factors also serve as significant determinants that restrict the commercialization scale of PSCs. Here, 6-trifluoromethylnicotinamide (TNA) molecules, featuring amide and trifluoromethyl groups at both ends, were introduced as Lewis additives into the precursor solution of perovskite to anchor all cation defect sites and optimize the crystallization process of perovskite. Theoretical calculations confirmed that the −NH₂ and C═O groups within the amide group on one side of the TNA molecule synergistically passivated the undercoordinated Pb²⁺ ions, whereas the trifluoromethyl group on the other side formed hydrogen bonds with the organic components of perovskite. The scorpion-like bilateral all-cation anchoring ability of TNA molecules was further substantiated through experimental characterization. Upon optimization of the TNA treatment concentration, a perovskite film characterized by large grains and a reduced defect density of states was achieved. The photovoltaic performance of PSCs incorporating TNA exhibited significant enhancement with an increase in efficiency from 22.42% (Control) to 24.15%. Under a harsh high-humidity environment, the comprehensive cation passivation effect of TNA significantly hindered the decomposition and phase transition of perovskite films, thereby ensuring excellent humidity stability for the PSCs.

中文翻译：

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6-三氟甲基烟酰胺双侧锚定所有阳离子，实现高效且湿度稳定的钙钛矿太阳能电池


对于有机-无机杂化钙钛矿太阳能电池 （PSC），有机组分的挥发和配位不足的 Pb²⁺ 离子的存在是器件稳定性不平衡的主要原因。这些因素也是限制 PSC 商业化规模的重要决定因素。在这里，两端具有酰胺和三氟甲基的 6-三氟甲基烟酰胺 （TNA） 分子作为 Lewis 添加剂引入钙钛矿的前驱体溶液中，以锚定所有阳离子缺陷位点并优化钙钛矿的结晶过程。理论计算证实，TNA 分子一侧酰胺基团内的 −NH₂ 和 C═O 基团协同钝化了配位不足的 Pb²⁺ 离子，而另一侧的三氟甲基基团与钙钛矿的有机组分形成氢键。通过实验表征进一步证实了 TNA 分子的蝎子样双侧全阳离子锚定能力。在优化 TNA 处理浓度后，实现了以大晶粒和降低的缺陷态密度为特征的钙钛矿薄膜。掺入 TNA 的 PSC 的光伏性能表现出显着增强，效率从 22.42%（对照）提高到 24.15%。在恶劣的高湿度环境下，TNA 的综合阳离子钝化作用显着阻碍了钙钛矿薄膜的分解和相变，从而保证了 PSC 优异的湿度稳定性。