Authors
Hongbin Xiao, Li Tang, Yi Yang, Can Deng, Zhengwei Xu, Pingping Luo, Zhuojun Li, Tianyu Lei, Liyi Yang, Heng Li, Yushan Song, Shunchang Liu, Lili Gao, Yan Zhan, Tao Lin, Wenke Zhou, Jiyun Zhang, Karen Forberich, Christoph J Brabec, Yicheng Zhao
Published in
Advanced materials (Deerfield Beach, Fla.). Pages e75134. Sep 24, 2026. Epub Sep 24, 2026.
Abstract
Perovskite solar cells (PSCs) employing three-dimensional/two-dimensional (3D/2D) heterostructures achieve high efficiencies but suffer from limited operational stability. Combining high-throughput experiments with first-principles simulations, we unveil that 2D perovskites are intrinsically susceptible to thermal degradation due to the deprotonation of spacer cations and subsequent escape of hydrogen iodide. Through artificial intelligence analysis of 278 distinct perovskites, we identify the surface electrostatic properties and molecular polarity of spacer cations as the key descriptors governing thermal resilience. Finally, we discover a bi-cationic 2D perovskite that integrates low-polarity phenylethylammonium with high-polarity pentafluorophenylethylammonium (5FBA), synergistically resolving phase segregation and thermal degradation beyond what either cation can achieve alone. The bi-cationic 3D/2D perovskite film stack shows suppressed ion migration owing to the robust interaction between 5FBA and 3D perovskite. Consequently, the resulting PSCs retain over 92% of their initial efficiency after 1500 h of thermal aging at 85°C and over 90% after 2000 h of continuous operation under 1-Sun illumination.
PMID:
42779357
Bibliographic data and abstract were imported from PubMed on 24 Sep 2026.
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