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反式钙钛矿太阳能电池的效率和稳定性近几年获得突飞猛进的发展，主要归功于空穴选择性自组装单分子层（SAMs）的进步和应用。高密度、低缺陷、均匀、致密的自组装单分子层是实现高质量传输界面和钙钛矿生长模板的关键。 SAM分子的磷酸基团与金属氧化物表面原子之间所形成的共价键表现出很强的键合和耦合效应，其不同的结合模式（单齿、双齿或三齿结合）会进一步影响SAM分子的堆积密度和分子取向。深入了解SAMs的组装机理，实现对SAM分子与金属氧化物之间化学键形成的精细控制，获得其微观结构的精准表征，对于调节分子取向和改善界面性质具有深远意义。 近日，中国科学院化学研究所研究员、山东大学讲席教授李玉良院士和山东大学酒同钢教授研究团队利用石墨炔独特的化学结构和电子结构优势，设计合成具有多位点磷酸基团的石墨炔衍生物，通过共组装策略成功实现了对SAM分子的聚集能力、共价结合模式和分子取向的精准控制。以三齿结合模式为主的高度定向有序的共组装单分子层使得随后沉积的钙钛矿薄膜呈现垂直方向的（001）面生长，并抑制了δ相的形成。低损耗、高覆盖度、高度有序的SAM界面和高结晶的钙钛矿薄膜实现了反式钙钛矿太阳能电池高达1.20V的开路电压和26.10%的光电转换效率。
通过石墨炔衍生物和SAM分子的π-π和氢键相互作用，实现了SAM分子在金属氧化物基底上的共价结合模式的转变（二齿结合转为三齿结合），同时根据全反射红外的表面选择原则和粘附力的测试也证实了SAM分子在基底上的三齿结合模式表现出更加垂直于基底的分子取向和更强的粘附力，这有助于后续钙钛矿薄膜的高质量的沉积和界面稳定性。最终，基于共组装SAM的反式钙钛矿电池表现出仅为62mV的非辐射复合损失、高达1.20V的开路电压和26.10%的光电转换效率。 论文信息 Highly Oriented and Ordered Co-Assembly Monolayers for Inverted Perovskite Solar Cells Dr. Yilin Chang, Dr. Le Liu, Dr. Lu Qi, Jiajia Du, Qinglin Du, Zhibin Yu, Dr. Zhiwei Ma, Prof. Tonggang Jiu, Prof. Yuliang Li Angewandte Chemie International Edition DOI: 10.1002/anie.202418883
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