Thank you for visiting nature.com. You are using a browser version with limited support for CSS. To obtain the best experience, we recommend you use a more up to date browser (or turn off compatibility mode in Internet Explorer). In the meantime, to ensure continued support, we are displaying the site without styles and JavaScript.
Advertisement
Nature Photonics volume 19, pages 1070–1077 (2025)
9882
15
3
Metrics details
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.
This is a preview of subscription content, access via your institution
Access Nature and 54 other Nature Portfolio journals
Get Nature+, our best-value online-access subscription
$32.99 / 30 days
cancel any time
Subscribe to this journal
Receive 12 print issues and online access
$259.00 per year
only $21.58 per issue
Buy this article
USD 39.95
Prices may be subject to local taxes which are calculated during checkout
All of the data needed to evaluate the conclusions in the paper are present in the paper and its Supplementary Information.
Zhang, Z. et al. Rationalization of passivation strategies toward high-performance perovskite solar cells. Chem. Soc. Rev. 52, 163–195 (2023).
Article Google Scholar
Chen, Y. et al. Strain engineering and epitaxial stabilization of halide perovskites. Nature 577, 209–215 (2020).
Article ADS Google Scholar
Li, B. et al. Fundamental understanding of stability for halide perovskite photovoltaics: the importance of interfaces. Chem 10, 35–47 (2024).
Article Google Scholar
Zhu, P. et al. Toward the commercialization of perovskite solar modules. Adv. Mater. 36, 2307357 (2024).
Article Google Scholar
Jena, A. K. et al. Halide perovskite photovoltaics: background, status, and future prospects. Chem. Rev. 119, 3036–3103 (2019).
Article Google Scholar
Wu, X. et al. Designs from single junctions, heterojunctions to multijunctions for high-performance perovskite solar cells. Chem. Soc. Rev. 50, 13090–13128 (2021).
Article ADS Google Scholar
Zheng, X. et al. Co-deposition of hole-selective contact and absorber for improving the processability of perovskite solar cells. Nat. Energy 8, 462–472 (2023).
Article ADS Google Scholar
Chen, H. et al. Improved charge extraction in inverted perovskite solar cells with dual-site-binding ligands. Science 384, 189–193 (2024).
Article ADS Google Scholar
Tang, H. et al. Reinforcing self-assembly of hole transport molecules for stable inverted perovskite solar cells. Science 383, 1236–1240 (2024).
Article ADS Google Scholar
Gao, H. et al. Homogeneous crystallization and buried interface passivation for perovskite tandem solar modules. Science 383, 855–859 (2024).
Article ADS Google Scholar
Ding, B. et al. Dopant-additive synergism enhances perovskite solar modules. Nature 628, 299–305 (2024).
Article ADS Google Scholar
Liang, Z. et al. Homogenizing out-of-plane cation composition in perovskite solar cells. Nature 624, 557–563 (2023).
Article ADS Google Scholar
Tan, Q. et al. Inverted perovskite solar cells using dimethylacridine-based dopants. Nature 620, 545–551 (2023).
Article ADS Google Scholar
Jiang, Q. et al. Towards linking lab and field lifetimes of perovskite solar cells. Nature 623, 313–318 (2023).
Article ADS Google Scholar
Jiang, Q. et al. Surface reaction for efficient and stable inverted perovskite solar cells. Nature 611, 278–283 (2022).
Article ADS Google Scholar
Li, G. et al. Highly efficient p–i–n perovskite solar cells that endure temperature variations. Science 379, 399–403 (2023).
Article ADS Google Scholar
Zhu, P. et al. Aqueous synthesis of perovskite precursors for highly efficient perovskite solar cells. Science 383, 524–531 (2024).
Article ADS Google Scholar
Chen, P. et al. Multifunctional ytterbium oxide buffer for perovskite solar cells. Nature 625, 516–522 (2024).
Article ADS Google Scholar
Azmi, R. et al. Double-side 2D/3D heterojunctions for inverted perovskite solar cells. Nature 628, 93–98 (2024).
Article ADS Google Scholar
Li, Z. et al. Stabilized hole-selective layer for high-performance inverted p–i–n perovskite solar cells. Science 382, 284–289 (2023).
Article ADS Google Scholar
Yu, S. et al. Homogenized NiOx nanoparticles for improved hole transport in inverted perovskite solar cells. Science 382, 1399–1404 (2023).
Article ADS Google Scholar
Li, L. et al. Flexible all-perovskite tandem solar cells approaching 25% efficiency with molecule-bridged hole-selective contact. Nat. Energy 7, 708–717 (2022).
Article ADS Google Scholar
Li, B. et al. Suppressing oxidation at perovskite–NiOx interface for efficient and stable tin perovskite solar cells. Adv. Mater. 36, 2309768 (2024).
Article Google Scholar
Park, S. M. et al. Low-loss contacts on textured substrates for inverted perovskite solar cells. Nature 624, 289–294 (2023).
Article ADS Google Scholar
Zhang, S. et al. Minimizing buried interfacial defects for efficient inverted perovskite solar cells. Science 380, 404–409 (2023).
Article ADS Google Scholar
Liu, C. et al. Bimolecularly passivated interface enables efficient and stable inverted perovskite solar cells. Science 382, 810–815 (2023).
Article ADS Google Scholar
Li, C. et al. Rational design of Lewis base molecules for stable and efficient inverted perovskite solar cells. Science 379, 690–694 (2023).
Article ADS Google Scholar
Al-Ashouri, A. et al. Monolithic perovskite/silicon tandem solar cell with >29% efficiency by enhanced hole extraction. Science 370, 1300–1309 (2020).
Article ADS Google Scholar
Li, W. et al. Reducing nonradiative losses of air-processed perovskite films via interface modification for bright and efficient light emitting diodes. Adv. Funct. Mater. 34, 2311133 (2024).
Article Google Scholar
Seitkhan, A. et al. A multilayered electron extracting system for efficient perovskite solar cells. Adv. Funct. Mater. 30, 2004273 (2020).
Article Google Scholar
Wan, X. et al. Thermal stability of phosphonic acid self-assembled monolayers on alumina substrates. J. Phys. Chem. C 124, 2531–2542 (2020).
Article ADS Google Scholar
Li, B. et al. Harnessing strong aromatic conjugation in low-dimensional perovskite heterojunctions for high-performance photovoltaic devices. Nat. Commun. 15, 2753 (2024).
Article ADS Google Scholar
Wu, X. et al. Backbone engineering enables highly efficient polymer hole-transporting materials for inverted perovskite solar cells. Adv. Mater. 35, 2208431 (2023).
Article Google Scholar
Chin, X. Y. et al. Interface passivation for 31.25%-efficient perovskite/silicon tandem solar cells. Science 381, 59–63 (2023).
Article ADS Google Scholar
Zhou, J. et al. Molecular contacts with an orthogonal π-skeleton induce amorphization to enhance perovskite solar cell performance. Nat. Chem. 17, 564–570 (2025).
Article Google Scholar
Sun, C. et al. Amino-functionalized conjugated polymer as an efficient electron transport layer for high-performance planar-heterojunction perovskite solar cells. Adv. Energy Mater. 6, 1501534 (2016).
Article ADS Google Scholar
Fei, C. et al. Lead-chelating hole-transport layers for efficient and stable perovskite minimodules. Science 380, 823–829 (2023).
Article ADS Google Scholar
Zhang, C. et al. Thermally crosslinked hole conductor enables stable inverted perovskite solar cells with 23.9% efficiency. Adv. Mater. 35, 2209422 (2023).
Article Google Scholar
Li, B. et al. Efficient and stable tin perovskite solar cells by pyridine-functionalized fullerene with reduced interfacial energy loss. Adv. Funct. Mater. 32, 2205870 (2022).
Article Google Scholar
Zheng, X. et al. Defect passivation in hybrid perovskite solar cells using quaternary ammonium halide anions and cations. Nat. Energy 2, 17102 (2017).
Article ADS Google Scholar
Wang, M. et al. Ammonium cations with high pKa in perovskite solar cells for improved high-temperature photostability. Nat. Energy 8, 1229–1239 (2023).
Article ADS Google Scholar
Zhao, Y. et al. Inactive (PbI2)2RbCl stabilizes perovskite films for efficient solar cells. Science 377, 531–534 (2022).
Article ADS Google Scholar
Jiao, H. et al. Perovskite grain wrapping by converting interfaces and grain boundaries into robust and water-insoluble low-dimensional perovskites. Sci. Adv. 8, eabq4524 (2022).
Article ADS Google Scholar
Gao, D. et al. Highly efficient flexible perovskite solar cells through pentylammonium acetate modification with certified efficiency of 23.35%. Adv. Mater. 35, 2206387 (2023).
Article Google Scholar
Li, Z. et al. Organometallic-functionalized interfaces for highly efficient inverted perovskite solar cells. Science 376, 416–420 (2022).
Article ADS Google Scholar
Yang, G. et al. Stable and low-photovoltage-loss perovskite solar cells by multifunctional passivation. Nat. Photon. 15, 681–689 (2021).
Article ADS Google Scholar
Jiang, Q. et al. Surface passivation of perovskite film for efficient solar cells. Nat. Photon. 13, 460–466 (2019).
Article ADS Google Scholar
Kresse, G. Ab-initio molecular-dynamics for liquid-metals. J. Non-Cryst. Solids 193, 10239 (1995).
Google Scholar
Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953 (1994).
Article ADS Google Scholar
Perdew, J. P. et al. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996).
Article ADS Google Scholar
Grimme, S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J. Comp. Chem. 27, 1787 (2006).
Article ADS Google Scholar
Grimme, S. et al. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H–Pu. J. Chem. Phys. 132, 154104 (2010).
Article ADS Google Scholar
Moellmann, J. et al. DFT-D3 study of some molecular crystals. J. Phys. Chem. C 118, 7615 (2014).
Article Google Scholar
Meggiolaro, D. First-principles modeling of defects in lead halide perovskites: best practices and open issues. ACS Energy Lett. 3, 2206–2222 (2018).
Article Google Scholar
Van de Walle, C. G. & Neugebauer, J. First-principles calculations for defects and impurities: applications to iii-nitrides. J. Appl. Phys. 95, 3851–3879 (2004).
Article ADS Google Scholar
Komsa, H. P., Rantala, T. T. & Pasquarello, A. Finite-size supercell correction schemes for charged defect calculations. Phys. Rev. B 86, 045112 (2012).
Article ADS Google Scholar
Download references
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).
These authors contributed equally: Danpeng Gao, Bo Li, Xianglang Sun, Qi Liu.
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
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
Department of Materials Science and Engineering, City University of Hong Kong, Hong Kong, P. R. China
Qi Liu, Nan Li & Xiao Cheng Zeng
National Engineering Research Center for Colloidal Materials, Shandong University, Jinan, P. R. China
Xinxin Xia
Hong Kong Institute for Clean Energy, City University of Hong Kong, Hong Kong, P. R. China
Zonglong Zhu
Shenzhen Research Institute, City University of Hong Kong, Shenzhen, P. R. China
Zonglong Zhu
PubMed Google Scholar
PubMed Google Scholar
PubMed Google Scholar
PubMed Google Scholar
PubMed Google Scholar
PubMed Google Scholar
PubMed Google Scholar
PubMed Google Scholar
PubMed Google Scholar
PubMed Google Scholar
PubMed Google Scholar
PubMed Google Scholar
PubMed Google Scholar
PubMed Google Scholar
PubMed Google Scholar
PubMed Google Scholar
PubMed Google Scholar
PubMed Google Scholar
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.
Correspondence to Xiao Cheng Zeng, Zhong’an Li or Zonglong Zhu.
The authors declare no competing interests.
Nature Photonics thanks the anonymous reviewers for their contribution to the peer review of this work.
Publisher’s note Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Supplementary Figs. 1–53, Notes 1–3 and Tables 1–10.
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
Reprints and permissions
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
Download citation
Received:
Accepted:
Published:
Version of record:
Issue date:
DOI: https://doi.org/10.1038/s41566-025-01725-x
Anyone you share the following link with will be able to read this content:
Sorry, a shareable link is not currently available for this article.
Provided by the Springer Nature SharedIt content-sharing initiative
Nature Reviews Materials (2025)
Nature Energy (2025)
Nature Photonics (2025)
Nature Communications (2025)
Advertisement
Nature Photonics (Nat. Photon.)
ISSN 1749-4893 (online)
ISSN 1749-4885 (print)
© 2026 Springer Nature Limited
Sign up for the Nature Briefing newsletter — what matters in science, free to your inbox daily.
