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

doi:10.1007/s44275-025-00026-3

Moore and More ›› 2025, Vol. 1 ›› Issue (4): 327-338.DOI: 10.1007/s44275-025-00026-3

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

Taoran Geng¹, Jike Ding¹, Zuolin Zhang¹, Mengjia Li¹, Hongjian Chen¹, Thierry Pauporté², Rundong Wan³, Jiangzhao Chen³, Cong Chen¹

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

收稿日期:2024-10-27 修回日期:2025-01-02 接受日期:2025-01-06 出版日期:2025-11-29 发布日期:2025-04-29
通讯作者: Rundong Wan,E-mail:rwan69@kust.edu.cn;Jiangzhao Chen,E-mail:jzchen@kust.edu.cn;Cong Chen,E-mail:chencong@hebut.edu.cn
Taoran Geng received her bachelor of Engineering degree from North China University of Water Resources and Electric Power in June 2019. She is currently a master’s student at the School of Materials Science and Engineering, Hebei University of Technology, under the supervision of Professors Hongjian Chen and Cong Chen. Her research focuses on perovskite solar cells.
Jike Ding received his BE from Tianjin University of Technology in June 2020. He is currently a master’s student at the School of Materials Science and Engineering at Hebei University of Technology, under the supervision of Professor Cong Chen. His research focuses on perovskite solar cells.
Zuolin Zhang received a bachelor’s degree in engineering from Hebei University of Technology in June 2021, and is currently a doctoral student in the School of Materials and Engineering of Hebei University of Technology, conducting research under the guidance of Professor Chen Cong. His research interests are perovskite solar cells.
Mengjia Li received her bachelor’s degree in engineering from Hebei University of Technology in June 2020. She is currently a doctoral student in the combined master’s and Ph.D. program at the School of Materials Science and Engineering at Hebei University of Technology, conducting research under the supervision of Professor Cong Chen. Her research focuses on the failure mechanisms and stability of perovskite solar cells.
Hongjian Chen is currently a professor at Hebei University of Technology. He obtained his Ph.D. from Hebei University of Technology in 2010. His research focuses on crystal growth and application research.
Thierry Pauporté is currently a professor at Paris Sciences et Lettres University (PSL University) and holds a Ph.D. in Physical Chemistry from the University of Montpellier II in France. His research focuses include semiconductor physics and chemistry, as well as functionalization of material surfaces.
Rundong Wan is currently an associate professor at Kunming University of Science and Technology. He received his Ph.D. from the University of Maryland, USA, in May 2006, and his research focuses on first-principles calculations of thermoelectric materials.
Jiangzhao Chen is a professor at College of Optoelectronic Engineering in Chongqing University. He received Ph.D. from Huazhong University of Science and Technology and worked as a postdoc at Sungkyunkwan University and at the University of Hong Kong, respectively. His work focuses on perovskite solar cells.
Cong Chen is currently an professor at Hebei University of Technology. He received his Ph.D. from Jilin University in June 2019. His research focuses on solar cells and NIR photodetectors.
基金资助:
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).

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

Taoran Geng¹, Jike Ding¹, Zuolin Zhang¹, Mengjia Li¹, Hongjian Chen¹, Thierry Pauporté², Rundong Wan³, Jiangzhao Chen³, Cong Chen¹

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:2024-10-27 Revised:2025-01-02 Accepted:2025-01-06 Online:2025-11-29 Published:2025-04-29
Contact: Rundong Wan,E-mail:rwan69@kust.edu.cn;Jiangzhao Chen,E-mail:jzchen@kust.edu.cn;Cong Chen,E-mail:chencong@hebut.edu.cn
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).

摘要/Abstract

摘要： 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.

关键词: Perovskite solar cells, Rationally tailored passivator, Interfacial energy loss, Defect passivation, Energy band modulation

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

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.

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

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

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