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Columnar Macrocyclic Molecule Tailored Grain Cage to Stabilize Inorganic Perovskite Solar Cells with Suppressed Halide Segregation
Advanced Energy Materials ( IF 24.4 ) Pub Date : 2024-09-02 , DOI: 10.1002/aenm.202402443 Naimin Liu 1 , Jialong Duan 1 , Hui Li 1 , Linzheng Ma 1 , Bo Wang 1 , Jiabao Li 1 , Xingxing Duan 1 , Qiyao Guo 1 , Jie Dou 1 , Shengwei Geng 1 , Ya Liu 1 , Chenlong Zhang 1 , Yueji Liu 1 , Benlin He 2 , Xiya Yang 3 , Qunwei Tang 1
Advanced Energy Materials ( IF 24.4 ) Pub Date : 2024-09-02 , DOI: 10.1002/aenm.202402443 Naimin Liu 1 , Jialong Duan 1 , Hui Li 1 , Linzheng Ma 1 , Bo Wang 1 , Jiabao Li 1 , Xingxing Duan 1 , Qiyao Guo 1 , Jie Dou 1 , Shengwei Geng 1 , Ya Liu 1 , Chenlong Zhang 1 , Yueji Liu 1 , Benlin He 2 , Xiya Yang 3 , Qunwei Tang 1
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Solidifying the soft lattice of all-inorganic mixed-halide perovskites is of great importance to restrain the notorious halide segregation under persistent light illumination. Herein, a multifunctional columnar macrocyclic molecule additive, namely cucurbituril into perovskite precursor to enhance the crystallization and reduce the defect density in the final perovskite film is introduced. Based on the theoretical calculation and simulation, the cucurbituril molecule with a strong double-ended negatively-charged cavity surrounded by terminated oxygen atoms not only coordinates with dangling Pb2+ ions to form host-guest complexation but also induces an electric dipole field at perovskite grain boundary to effectively repel the iodide ion migration from the inside grain to the defective boundary, significantly suppressing the halide segregation and improving the device performance. As a result, the carbon-based, all-inorganic CsPbI2Br solar cell achieves an enhanced efficiency of 15.59% with great tolerance to environmental stresses. These findings provide new insights into the development of a novel passivation strategy with macrocyclic molecules for making high-efficiency and stable perovskite solar cells.
中文翻译：
柱状大环分子定制晶笼，用于稳定具有抑制卤化物偏析的无机钙钛矿太阳能电池
固化全无机混合卤化物钙钛矿的软晶格对于在持续光照下抑制臭名昭著的卤化物偏析非常重要。在此，引入了一种多功能柱状大环分子添加剂，即葫芦脲进入钙钛矿前驱体中，以增强结晶并降低最终钙钛矿薄膜中的缺陷密度。基于理论计算和模拟，葫芦脲分子具有被终止氧原子包围的强双端带负电腔，不仅与悬空的 Pb2+ 离子配位形成主客体络合，而且在钙钛矿晶界感应出电偶极子场，有效排斥碘离子从内部晶粒向缺陷边界的迁移， 显著抑制卤化物偏析并提高器件性能。因此，碳基全无机 CsPbI2Br 太阳能电池的效率提高了 15.59%，并且对环境应力具有很强的耐受性。这些发现为开发一种使用大环分子制造高效和稳定的钙钛矿太阳能电池的新型钝化策略提供了新的见解。
更新日期：2024-09-02
中文翻译：
柱状大环分子定制晶笼，用于稳定具有抑制卤化物偏析的无机钙钛矿太阳能电池
固化全无机混合卤化物钙钛矿的软晶格对于在持续光照下抑制臭名昭著的卤化物偏析非常重要。在此，引入了一种多功能柱状大环分子添加剂，即葫芦脲进入钙钛矿前驱体中，以增强结晶并降低最终钙钛矿薄膜中的缺陷密度。基于理论计算和模拟，葫芦脲分子具有被终止氧原子包围的强双端带负电腔，不仅与悬空的 Pb2+ 离子配位形成主客体络合，而且在钙钛矿晶界感应出电偶极子场，有效排斥碘离子从内部晶粒向缺陷边界的迁移， 显著抑制卤化物偏析并提高器件性能。因此，碳基全无机 CsPbI2Br 太阳能电池的效率提高了 15.59%，并且对环境应力具有很强的耐受性。这些发现为开发一种使用大环分子制造高效和稳定的钙钛矿太阳能电池的新型钝化策略提供了新的见解。
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