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2025 , Vol. 1 >Issue 4: 327 - 338

DOI: https://doi.org/10.1007/s44275-025-00026-3

Original Article

Rationally tailored passivation molecules to minimize interfacial energy loss for efficient perovskite solar cells

  • Taoran Geng ,
  • Jike Ding ,
  • Zuolin Zhang ,
  • Mengjia Li ,
  • Hongjian Chen ,
  • Thierry Pauporté ,
  • Rundong Wan ,
  • Jiangzhao Chen ,
  • Cong Chen
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  • 1. State Key Laboratory of Reliability and Intelligence of Electrical Equipment, School of Materials Science and Engineering, Hebei University of Technology, Tianjin, 300401, China;
    2. Institut de Recherche de Chimie Paris (IRCP), UMR8247, Chimie ParisTech, PSL Research University, CNRS, 75005, Paris, France;
    3. Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming, 650093, China

Received date: 2024-10-27

  Revised date: 2025-01-02

  Accepted date: 2025-01-06

  Online published: 2025-04-29

Supported by

This work was supported by the National Natural Science Foundation of China (U21A2076, 62274018, 52462031), The S&T Program of Hebei (24464401D), The Central Guidance on Local Science and Technology Development Fund of Hebei Province (226Z4305G), Hebei Province Higher Education Science and Technology Research Project (JZX2024030), Shijiazhuang Basic Research Project at Hebei-based Universities (241790847A), and The Natural Science Foundation of Hebei Province (E2024202086, E2024202300).

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Abstract

Labor-intensive, trial-and-error methods are frequently employed for modifying the perovskite surface to mitigate trap defects. There is an urgent need for rationally designed and efficient molecular passivators. To address the performance and stability challenges caused by defects in polycrystalline perovskite, we have rationally designed and tailored passivation molecules, 4-(trifluoromethyl)benzoic anhydride (TFBA), ethyl 4-(trifluoromethyl)benzoate (TFB), and 4-(trifluoromethyl)benzoic acid (PTF), to minimize interfacial energy loss and modulate the bandgap alignment for achieving efficient perovskite solar cells (PSCs). These molecules could target the perovskite surface defects, particularly Pb–I antisite defects, with the –COOH and trifluoromethyl functional groups at the edges. Among them, PTF exhibited superior passivation performance by coordinating its carboxyl group with Pb2+, effectively suppressing non-radiative recombination. Additionally, the fluorine sites in these molecules corrected lattice distortions and stabilized the perovskite structure through hydrogen bonding with MA/FA cations, reducing ion migration, and enhancing moisture resistance. As a result, PTF-modified PSCs achieved an efficiency of 25.57% and maintained over 85% of their initial efficiency after 1 600 h of aging. This study provides a clear pathway for optimizing passivation strategies through rational molecular design.

Key words： Perovskite solar cells; Rationally tailored passivator; Interfacial energy loss; Defect passivation; Energy band modulation

Cite this article

Taoran Geng , Jike Ding , Zuolin Zhang , Mengjia Li , Hongjian Chen , Thierry Pauporté , Rundong Wan , Jiangzhao Chen , Cong Chen . Rationally tailored passivation molecules to minimize interfacial energy loss for efficient perovskite solar cells[J]. Moore and More, 2025 , 1(4) : 327 -338 . DOI: 10.1007/s44275-025-00026-3

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