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High-efficiency perovskite solar cells enabled by suppressing intermolecular aggregation in hole-selective contacts

Nature Photonics volume 19, pages 1070–1077 (2025)Cite this article

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Abstract

Hole-selective contacts are crucial for improving the performance of perovskite solar cells, but their optimization still faces obstacles. For example, it is challenging to achieve uniform deposition and prevent aggregation of small-molecule materials during solution processing, negatively impacting cell efficiency, reproducibility and stability. Here we co-deposit a new p-type small molecule (D4PA) with the perovskite film. The intramolecular C–C coupling in D4PA enables strong multi-anchoring interactions with both the perovskite and substrate, enhancing interfacial charge transport and inhibiting defect formation within the perovskite layer. The C–C coupling also introduces steric hindrance, creating twisted molecular conformations that effectively prevent molecular aggregation, extend the solution processability and increase device reproducibility. Our devices exhibit a certified power conversion efficiency of 26.72% and a certified maximum power point tracking efficiency of 26.14% in small-area devices. A power conversion efficiency of 23.37% and a certified maximum power point tracking efficiency of 22.66% are achieved in a mini-module with an effective area of 10.86 cm2. The devices maintain over 97.2% of their initial efficiency after 2,500 h of continuous operation at their maximum power point.

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Fig. 1: Interactions of D4PA with substrate and perovskite.
Fig. 2: Characterization of perovskite films with D4PA.
Fig. 3: Photovoltaic performance and stability.
Fig. 4: Carrier transport and energy loss analyses.

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All of the data needed to evaluate the conclusions in the paper are present in the paper and its Supplementary Information.

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Acknowledgements

Z.Z. acknowledges grants from the National Natural Science Foundation of China (grant nos. 52322318 and 52403249), the National Key Research and Development Program of China (grant no. 2023YFB3809700), the Innovation and Technology Fund (grant nos. ITS/147/22FP and MHP/079/23), the Research Grants Council of Hong Kong Grant (grant nos. N_CityU102/23, C4005-22Y, C1055-23G, 11306521, and 11300124), the Science Technology and Innovation Committee of Shenzhen Municipality (grant nos. JCYJ20220818101018038 and JCYJ20230807115000002), and the Guangdong Basic and Applied Basic Research Foundation (grant no. 2024A1515012034). Z.L. acknowledges grants from the National Natural Science Foundation of China/Research Grants Council of Hong Kong Joint Research Scheme (grant no. 22361162608) and the National Key Research and Development Program of China (grant no. 2023YFE0210900). X.C.Z. acknowledges a grant from the Research Grants Council of Hong Kong (grant no. CRS_CityU104/24).

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Author notes

  1. These authors contributed equally: Danpeng Gao, Bo Li, Xianglang Sun, Qi Liu.

Authors and Affiliations

  1. Department of Chemistry, City University of Hong Kong, Hong Kong, P. R. China

    Danpeng Gao, Bo Li, Xianglang Sun, Chunlei Zhang, Liangchen Qian, Zexin Yu, Xintong Li, Xin Wu, Baoze Liu, Ning Wang, Francesco Vanin, Jie Gong & Zonglong Zhu

  2. State Key Laboratory of Materials Processing and Die & Mould Technology, Hubei Key Laboratory of Material Chemistry and Service Failure, Key Laboratory for Material Chemistry of Energy Conversion and Storage, Ministry of Education, School of Chemistry and Chemical Engineering, Huazhong University of Science and Technology, Wuhan, P. R. China

    Xianglang Sun & Zhong’an Li

  3. Department of Materials Science and Engineering, City University of Hong Kong, Hong Kong, P. R. China

    Qi Liu, Nan Li & Xiao Cheng Zeng

  4. National Engineering Research Center for Colloidal Materials, Shandong University, Jinan, P. R. China

    Xinxin Xia

  5. Hong Kong Institute for Clean Energy, City University of Hong Kong, Hong Kong, P. R. China

    Zonglong Zhu

  6. Shenzhen Research Institute, City University of Hong Kong, Shenzhen, P. R. China

    Zonglong Zhu

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Contributions

D.G., B. Li, X.S. and Q.L. contributed equally to this work. Z.Z. conceived of the ideas and supervised the research with Z.L. D.G. and B. Li designed the project and experiment. D.G. fabricated the perovskite films and conducted characterizations. B. Li, C.Z. and L.Q. fabricated the devices. Z.L., Z.Z. and X.S. designed, synthesized and characterized D4PA. X.X. conducted material characterizations. X.C.Z. and Q.L. conducted the DFT calculations. Z.Y., X.L., X.W., B. Liu, N.W. and J.G. were involved in materials and device design and analysis. D.G., B. Li, X.S., Q.L., Z.L., F.V., N.L. and Z.Z. drafted and finalized the paper. All of the authors revised the paper.

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Correspondence to Xiao Cheng Zeng, Zhong’an Li or Zonglong Zhu.

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Gao, D., Li, B., Sun, X. et al. High-efficiency perovskite solar cells enabled by suppressing intermolecular aggregation in hole-selective contacts. Nat. Photon. 19, 1070–1077 (2025). https://doi.org/10.1038/s41566-025-01725-x

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