Dong Zhuo, Lan Yinghui, Wang Shasha, Men Jiao, Lyu Wenqi, Zhang Jingbo, Wang Jiajun, Huang Zhengguo, He Meng, Lin Yuan, Yin Xiong
State Key Laboratory of Chemical Resource Engineering, College of Chemistry, Beijing University of Chemical Technology, Beijing 100029, China.
Academy of Interdisciplinary Studies on Intelligent Molecules, Tianjin Key Laboratory of Structure and Performance for Functional Molecules, College of Chemistry, Tianjin Normal University, Tianjin 300387, China.
ACS Appl Mater Interfaces. 2025 Aug 20;17(33):47243-47251. doi: 10.1021/acsami.5c10679. Epub 2025 Aug 6.
The cation and anion defects at the perovskite interfaces, such as undercoordinated Pb and undercoordinated I, severely limit the long-term stability and efficiency potential of the devices. The dual-functional passivation group -NH in the 4-3-amino-1,2,4-triazole (4-HTAZ) molecule, and the pyridinic- and pyrrolic- groups in its triazole ring could be bidentately anchored at the cationic (undercoordinated Pb) and anionic (undercoordinated I) defects on the surface of the perovskite film. The bidentate passivation of 4-HTAZ optimizes the energy level alignment between the perovskite and hole transport layer in perovskite solar cells (PSCs), promotes charge extraction and inhibits interfacial recombination. More importantly, the stable passivation and inherent hydrophobicity of 4-HTAZ form a dense barrier on the perovskite surface, effectively enhancing device stability against moisture and thermal stress. Following 4-HTAZ passivation, the PSCs exhibited a champion power conversion efficiency (PCE) of 25.12%, while retaining 92.7% of the initial efficiency after 500 h of continuous light exposure and maximum power point tracking. This passivation strategy significantly improved both the performance and stability of PSCs.
钙钛矿界面处的阳离子和阴离子缺陷，如配位不足的铅和配位不足的碘，严重限制了器件的长期稳定性和效率潜力。4-3-氨基-1,2,4-三唑（4-HTAZ）分子中的双功能钝化基团-NH及其三唑环中的吡啶基和吡咯基可以双齿锚定在钙钛矿薄膜表面的阳离子（配位不足的铅）和阴离子（配位不足的碘）缺陷处。4-HTAZ的双齿钝化优化了钙钛矿太阳能电池（PSC）中钙钛矿与空穴传输层之间的能级排列，促进了电荷提取并抑制了界面复合。更重要的是，4-HTAZ的稳定钝化和固有疏水性在钙钛矿表面形成了致密的屏障，有效地提高了器件对湿气和热应力的稳定性。经过4-HTAZ钝化后，PSC的最佳功率转换效率（PCE）为25.12%，在连续光照和最大功率点跟踪500小时后仍保留了初始效率的92.7%。这种钝化策略显著提高了PSC的性能和稳定性。
