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oai:figshare.com:article/34040613 2026-10-01T07:09:46Z category_1 category_915 category_14 category_21 category_24 category_873 category_734 category_64 category_135 portal_63 item_type_6 month_year_10_2026

Amorphous Self-Assembled Molecule with Distorted Backbone Suppresses Aggregation for Highly Efficient Inverted Perovskite Solar Cells Shantao Zhang (1597321) Zheng Liang (140689) Yu Wu (54264) TianAo Hou (25153767) Jing Lai (43123) Xinyu Li (568185) Wenxin Dai (1269027) Yue Zhang (30585) Hao Mei (73778) Yuan Li (67017) Shuji Ye (1333419) Tao Chen (75911) Junfa Zhu (1411474) Shuang Chen (12981) Zhimin Fang (3629884) Shengzhong Liu (6408071) Xu Pan (517723) Shangfeng Yang (1438420) Biophysics Physical Sciences not elsewhere classified Molecular Biology Biotechnology Evolutionary Biology Chemical Sciences not elsewhere classified Biological Sciences not elsewhere classified Cancer Computational Biology two methyl groups structurally distorted backbone severe molecular aggregation quality perovskite films lower defect density larger grain sizes increase steric hindrance delivers superior hole control device based breaks molecular planarity 9h )- yl compromised operational stability uniform substrate coverage phapa ), featuring methoxyphenyl )- 9 4 -( 2 prolonged operational π stacking thermal stresses rationally design phosphonic acid phapa integrates phapa facilitates phapa achieve novel sam extraction capability core structure commonly employed assembled molecules assembled molecule amorphous self 12 %). Self-assembled molecules (SAMs) commonly employed in inverted perovskite solar cells (PSCs) are plagued by severe molecular aggregation that leads to non-uniform substrate coverage, consequently increased interfacial charge recombination and compromised operational stability. To overcome this limitation, we rationally design a novel SAM, (4-(2,7-bis(4-methoxyphenyl)-9,9-dimethylacridin-10(9H)-yl)butyl)phosphonic acid (MeO-PhAPA), featuring a structurally distorted backbone. The core structure of MeO-PhAPA integrates an sp³-hybridized carbon atom bonded to two methyl groups, which imposes pronounced molecular distortion that breaks molecular planarity and effectively suppresses deleterious π-π stacking. Additionally, the single-bond-linked two methoxyphenyl substituents further increase steric hindrance. This tailored molecular design robustly suppresses intermolecular aggregation of MeO-PhAPA, favoring the formation of a uniform, well-wetted amorphous thin film. Concurrently, MeO-PhAPA optimizes interfacial energy level alignment and delivers superior hole-extraction capability. Moreover, compared with the conventional MeO-4PACZ SAM, MeO-PhAPA facilitates the growth of high-quality perovskite films with larger grain sizes, lower defect density, and reduced bulk residual stress. Consequently, inverted PSCs incorporating MeO-PhAPA achieve a champion power conversion efficiency of 26.85% (certified 26.62%), markedly outperforming the control device based on MeO-4PACZ (24.12%). The optimized devices also demonstrate substantially enhanced stability under prolonged operational and thermal stresses. 2026-10-01T00:00:00Z Text Journal contribution 10.1021/jacs.6c12318.s001 https://figshare.com/articles/journal_contribution/Amorphous_Self-Assembled_Molecule_with_Distorted_Backbone_Suppresses_Aggregation_for_Highly_Efficient_Inverted_Perovskite_Solar_Cells/34040613 CC BY-NC 4.0