Synergistic Molecular Modulation via Coordination and Hydrogen Bonding for Efficient Perovskite and Tandem Solar Cells.

Authors

Tao Zhang, Zehang Liu, Yonggui Sun, Taomiao Wang, Qiannan Li, Xiaowei Li, Ruijie Li, Xiaokang Sun, Fei Wang, Xinquan Wang, Yu Bao, Ruoyu Li, Yuzhou Wu, Yaxuan Yang, Pengcheng Wang, Xianfang Zhou, Shicheng Pan, Xiuyuan Chen, Dawei Duan, Guo Yang, Jing Li, Zijia Li, Wen-Hua Zhang, Qingquan He, Hanlin Hu, Jun Pan

Published in

Advanced materials (Deerfield Beach, Fla.). Pages e74639. Aug 17, 2026. Epub Aug 17, 2026.

Abstract

Molecular additives offer a powerful route to control crystallization kinetics and homogenize component distribution in perovskite semiconductors. However, additives that integrate Pb-related coordination and hydrogen-bonding functionalities within a single molecular framework to jointly regulate crystallization evolution and defect chemistry remain largely underexplored. Herein, we introduce 4,4'-(phenylphosphoryl)dibenzoic acid (PPDBA) as a multifunctional molecular modulator that combines P═O and ─COOH groups within a single framework. Compared with P═O-only reference molecule triphenylphosphine oxide (TPPO), PPDBA expands the interaction scope by coupling Pb-related coordination involving P═O/─COOH functionalities with additional ─COOH-assisted hydrogen bonding toward organic cations. These cooperative interactions facilitate intermediate-phase evolution modulation, crystallization retardation, and the formation of uniform perovskite films with reduced residual PbI₂. In addition, PPDBA preferentially enriches near the perovskite surface, where it contributes to defect passivation and improved carrier extraction. Consequently, PPDBA-treated 1.55 eV PSCs achieve a power conversion efficiency of 26.31% with exceptional stability. The universality of the strategy is further demonstrated by high efficiencies of 23.50% and 19.13% PCEs for 1.68 and 1.84 eV wide-bandgap PSCs, respectively. Beyond single-junctions, PPDBA enables high-performance tandems, delivering 33.05% (certified 32.65%) in perovskite/silicon and 26.11% in perovskite/organic architectures. This work provides a molecular design blueprint for high-performance, durable perovskite-based photovoltaics.

PMID:
42605597
Bibliographic data and abstract were imported from PubMed on 17 Aug 2026.

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