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Nature Photonics (2026)
Molecular selective contacts are promising for increasing the power conversion efficiency of perovskite solar cells. Although highly conjugated and rigid hole-selective contacts with ordered π–π stacking facilitate efficient carrier transport, the strong intermolecular interactions responsible for such stacking also trigger molecular aggregation, compromising the homogeneity of the contact and, therefore, operational stability. Here we report a molecular contact featuring an axially chiral framework through a non-coplanar arrangement of the two π-systems and restricted N–C rotation. With an extremely low isomerization barrier of 4.37 kcal mol−1, the molecule exhibits suppressed aggregation and promotes uniform packing, yielding a homogeneous and stable interface. Devices incorporating this molecular contact delivered a power conversion efficiency of 26.91% (certified, 26.44%) and 22.14% for aperture areas of 0.08 cm2 and 69 cm2 (modules), respectively. The small-area devices achieve a T98 lifetime of over 2,000 h under continuous 1-sun maximum power point operation at 65 °C.
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The main data supporting the findings of this study are available in the Article and its Supplementary Information. All other data related to this work are available from the corresponding authors on request.
Custom scripts for visualizing the dipole moment and its components are available on GitHub (https://github.com/JR-PhDf/PCMlab-QCscripts).
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C.L. acknowledges grants from the National Key Research and Development Program of China (2024YFE0201800), the National Natural Science Foundation of China (22579136), the S&T Program of Energy Shaanxi Laboratory (ESLB202438), the Shaanxi Fundamental Science Research Project for Mathematics and Physics (22JSY015), Shaanxi Province Science and Technology Activities for Overseas Students Selected Funding Project (2023015), Youth Project in Natural Science and Engineering Technology (2023SYJ15), State Key Laboratory for Strength and Vibration of Mechanical Structures (SV2023-KF-18), Guangdong Provincial Key Laboratory of Semiconductor Optoelectronic Materials and Intelligent Photonic Systems (2023B1212010003), Xi’an Jiaotong University Youth Innovation Team (xtr052025016) and the China Fundamental Research Funds for the Central Universities. M.L. acknowledges grants from the National Natural Science Foundation of China General Fund (52472199), the Joint Fund of Provincial Science and Technology Research, Development Plan of Henan Province (232301420004) and the Outstanding Youth Fund of the Natural Science Foundation of Henan Province (242300421069). S.Y. acknowledges grants from Shaanxi Fundamental Science Research Project for Mathematics and Physics (23JSY005). Y.W. acknowledges grants from the National Natural Science Foundation of China (52273092). L.Z. acknowledges grants from the National Natural Science Foundation of China (T2425029) and the Natural Science Basic Research Program of Shaanxi (2022JC-DW5-02). We acknowledge the Core Facilities Sharing Platform of Xi’an Jiaotong University for providing characterization support and H. Guo, Y. Liang and P. Zhou of the Instrument Analysis Center for assistance with the KPFM, TOF-SIMS and NMR measurements, respectively.
These authors contributed equally: Wenhan Yang, Xin Guan, Qingbin Cai.
State Key Laboratory of Electrical Insulation and Power Equipment, MOE Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, School of Physics, Xi’an Jiaotong University, Xi’an, People’s Republic of China
Wenhan Yang, Xin Guan, Yuexin Lin, Fenqi Du, Wenjing Zhu, Jin Liu, Sen Jiang, Nan Zhang, Xiaolong Liu, Lei Zhang, Youshen Wu, Shengchun Yang & Chao Liang
College of Digital and Economy, Fujian Agriculture and Forestry University, Fuzhou, People’s Republic of China
Qingbin Cai
Key Lab for Special Functional Materials of Ministry of Education, School of Nanoscience and Materials Engineering, Henan University, Kaifeng, People’s Republic of China
Zuhong Zhang, Jinbo Zhao & Meng Li
Joint Key Laboratory of the Ministry of Education, Institute of Applied Physics and Materials Engineering, University of Macau, Macau, People’s Republic of China
Jia Guo & Annan Zhu
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C.L. and W.Y. conceived the project. W.Y., X.G., L.Z. and Y.W. synthesized the molecule and performed the computational simulations. W.Y., X.G., Q.C., Y.L. and C.L. were responsible for the methodology. W.Y., X.G., Y.L., J.G. and W.Z. performed the visualization. W.Y., Q.C., Y.L., Z.Z., J.Z., A.Z., F.D., J.L. and S.J. conducted the investigation. N.Z., X.L., L.Z., Y.W., S.Y., M.L. and C.L. supervised the study. W.Y. wrote the original draft. Y.W., S.Y., M.L. and C.L. helped with funding acquisition. All authors discussed the results and commented on the paper.
Correspondence to Youshen Wu, Shengchun Yang, Meng Li or Chao Liang.
The authors declare no competing interests.
Nature Photonics thanks Yongzhen Wu, Lijun Zhang and the other, anonymous, reviewer(s) for their contribution to the peer review of this work.
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Supplementary Notes 1–12, Figs. 1–66, Tables 1–15 and references.
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Yang, W., Guan, X., Cai, Q. et al. Axially chiral molecular contacts with low isomerization barriers for perovskite solar cells. Nat. Photon. (2026). https://doi.org/10.1038/s41566-025-01817-8
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