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Nature Energy (2026)
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Self-assembled hole-selective molecules (SHMs) can enhance the efficiency and stability of inverted perovskite solar cells (PSCs). Their molecular structures and assembly arrangement at buried interfaces determine charge-transfer dynamics, perovskite crystallization and photovoltaic performance. We design self-assembled molecules featuring a laterally extended π-scaffold by attaching two flanking phenyl groups onto the 7H-dibenzo[c,g]carbazole. This design manipulates the molecular packing, resulting in a quasi-random oriented assembly on the substrate to accelerate the interfacial hole-transfer kinetics at both the substrate/SHM and SHM/perovskite interfaces. The solar cells achieve a stabilized power conversion efficiency of 27.1% (certified stabilized 26.67%) for a small-area PSC and 26.0% (certified stabilized 25.94%) for a 1-cm2 device. The small-area device retains 95% of its initial efficiency over 1,630 hours under 1-sun operation at 65 °C and 91% over 1,240 hours operation at 85 °C. These findings provide insights for designing improved self-assembled molecular contacts for inverted PSCs.
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This work was financially supported by Beijing Natural Science Foundation (grant number Z240024, Qi Jiang), National Key R&D Program of China (grant number 2023YFB4204501, Qi Jiang), the National Natural Science Foundation of China (NSFC) (grant number 62374162, Qi Jiang), CAS Project for Young Scientists in Basic Research (grant YSBR-090, Qi Jiang) and the Space Application System of China Manned Space Program (CMSS-2024-4-A-006, X.Z.). T.W. thanks the financial support from NSFC (grant number 52130101, T.W.) and National Key R&D Program of China (grant number 2023YFB3003001, T.W.). Y.Z. thanks the financial support from the NSFC (grant number 62522404 and 12421005, Y.Z.), the Science & Technology Department (grant number 2024JJ2041, 2023ZJ1010, Y.Z.) and the Education Department of Hunan Province (grant number 23A0047, Y.Z.). A.K.-Y.J. thanks the sponsorship of the Lee Shau-Kee Chair Professor (Materials Science) and the support from the City U New Research Initiatives/Infrastructure Support From Central (APRC) grants (9380086, 9610419, 9610440, 9610492, 9610508, A.K.-Y.J.) of the City University of Hong Kong, the MHKJFS grant (MHP/054/23, A.K.-Y.J.), TCFS grant (GHP/121/22SZ, A.K.-Y.J.) and Midstream Research Programme for Universities (MRP) Grant (MRP/040/21X, A.K.-Y.J.) from the Innovation and Technology Commission of Hong Kong and the General Research Fund (GRF) grants (11307621, 11316422, 11308625, A.K.-Y.J.) and NSFC/RGC Collaborative Research Scheme (CRS) grants (CRS_CityU104/23, CRS_HKUST203/23, A.K.-Y.J.) from the Research Grants Council of Hong Kong. This work was partially financially supported by City University of Hong Kong (9610739, A.K.-Y.J.) for the project ‘Fostering Innovation for Resilience and Sustainable Transformation’ officially endorsed by the United Nations Educational, Scientific and Cultural Organization under the International Decade of Sciences for Sustainable Development (2024–2033, A.K.-Y.J.). We thank P. Xu from National Center of Nanoscience and Technology, Chinese Academy of Sciences for XPS and UPS technical support, and L. Meng from the Institute of Chemistry, Chinese Academy of Sciences for transient photocurrent and photovoltage measurement support. We also thank the accelerator scientists and the staff of beamlines BL02U2 and BL17B1 at Shanghai Synchrotron Radiation Facility (SSRF) for providing the beam time and User Experiment Assist System of SSRF for their help, GIWAXS set-up is also supported by NSFC (12175298, Y.Y.).
These authors contributed equally: Tianyu Li, Wenlin Jiang, Tonghui Wang.
State Key Laboratory of Semiconductor Physics and Chip Technologies, Institute of Semiconductors, Chinese Academy of Sciences, Beijing, China
Tianyu Li, Chenkai Liu, Miaoling Lin, Pingheng Tan, Zhaoyang Han, Zhenhan Wang, Xingwang Zhang & Qi Jiang
Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing, China
Tianyu Li, Chenkai Liu, Miaoling Lin, Pingheng Tan, Zhaoyang Han, Zhenhan Wang, Xingwang Zhang & Qi Jiang
Department of Materials Science and Engineering, City University of Hong Kong, Hong Kong, China
Wenlin Jiang, Chun-To Wong & Alex K.-Y. Jen
Key Laboratory of Automobile Materials, Ministry of Education, and School of Materials Science and Engineering, Jilin University, Changchun, China
Tonghui Wang & Qing Jiang
School of Microelectronics, Fudan University, Shanghai, China
Yingguo Yang
Key Laboratory of Low-Dimensional Quantum Structures and Quantum Control of Ministry of Education, Department of Physics, Hunan Normal University, Changsha, China
Jiali Liu & Yaxin Zhai
School of Chemistry and Chemical Engineering, Key Laboratory of Surface and Interface Science of Polymer Materials of Zhejiang Province, Zhejiang Sci-Tech University, Hangzhou, China
Zhenwei Jiang & Xinping Wang
State Key Laboratory of Silicon and Advanced Semiconductor Materials and School of Materials Science and Engineering, Zhejiang University, Hangzhou, China
Hengyu Zhang & Zhenyi Ni
Key Laboratory of Bionic Engineering, Ministry of Education, Jilin University, Changchun, China
Qingqing Dai
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Qi Jiang, T.L., W.J. and T.W. conceived the idea. Qi Jiang supervised the project and process. T.L. fabricated the perovskite films and devices and conducted most of the measurements and characterizations. W.J. synthesized and characterized 2Ph-CbzNaph and further analysis. T.W. and Q.D. conducted the theoretical calculations and related analysis. Y.Y. performed GIWAXS measurements and analysis. J.L. conducted TR measurements and analysis under the supervision of Y.Z. C.L. conducted ARPR and analysis under the supervision of M.L. and P.T. Z.J. and X.W. conducted SFG-VS and analysis. H.Z. and Z.N. conducted PL mapping and analysis. Qi Jiang and T.L. wrote the paper. A.K.-Y.J. finalized the paper. All authors were involved in the discussion during the project.
Correspondence to Alex K.-Y. Jen or Qi Jiang.
The authors declare no competing interests.
Nature Energy thanks Artem Musiienko, Minh Anh Truong, Jian Xu and the other, anonymous, reviewer(s) for their contribution to the peer review of this work.
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Supplementary Notes 1–4, Schemes 1–3, Figs. 1–61, Tables 1–3 and references.
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Li, T., Jiang, W., Wang, T. et al. Quasi-random oriented molecular contacts for inverted perovskite solar cells with improved efficiency. Nat Energy (2026). https://doi.org/10.1038/s41560-026-02024-7
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