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Delocalization of exciton and electron wavefunction in non-fullerene acceptor molecules enables efficient organic solar cells

Author

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  • Guichuan Zhang

    (South China University of Technology
    Innovation Center of Printed Photovoltaics, South China Institute of Collaborative Innovation)

  • Xian-Kai Chen

    (School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology
    The University of Arizona)

  • Jingyang Xiao

    (South China University of Technology)

  • Philip C. Y. Chow

    (The University of Hong Kong)

  • Minrun Ren

    (South China University of Technology)

  • Grit Kupgan

    (School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology
    The University of Arizona)

  • Xuechen Jiao

    (University of Science and Technology of China
    Monash University
    Australian Synchrotron, ANSTO)

  • Christopher C. S. Chan

    (Hong Kong University of Science and Technology (HKUST), Clear Water Bay)

  • Xiaoyan Du

    (Friedrich-Alexander-Universität Erlangen-Nürnberg
    Helmholtz‐Institute Erlangen‐Nürnberg (HI ERN))

  • Ruoxi Xia

    (South China University of Technology)

  • Ziming Chen

    (South China University of Technology)

  • Jun Yuan

    (Central South University)

  • Yunqiang Zhang

    (Central South University)

  • Shoufeng Zhang

    (School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology)

  • Yidan Liu

    (School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology)

  • Yingping Zou

    (Central South University)

  • He Yan

    (Hong Kong University of Science and Technology (HKUST), Clear Water Bay)

  • Kam Sing Wong

    (Hong Kong University of Science and Technology (HKUST), Clear Water Bay)

  • Veaceslav Coropceanu

    (School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology
    The University of Arizona)

  • Ning Li

    (Friedrich-Alexander-Universität Erlangen-Nürnberg
    Helmholtz‐Institute Erlangen‐Nürnberg (HI ERN)
    Zhengzhou University)

  • Christoph J. Brabec

    (Friedrich-Alexander-Universität Erlangen-Nürnberg
    Helmholtz‐Institute Erlangen‐Nürnberg (HI ERN))

  • Jean-Luc Bredas

    (School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology
    The University of Arizona)

  • Hin-Lap Yip

    (South China University of Technology
    Innovation Center of Printed Photovoltaics, South China Institute of Collaborative Innovation)

  • Yong Cao

    (South China University of Technology)

Abstract

A major challenge for organic solar cell (OSC) research is how to minimize the tradeoff between voltage loss and charge generation. In early 2019, we reported a non-fullerene acceptor (named Y6) that can simultaneously achieve high external quantum efficiency and low voltage loss for OSC. Here, we use a combination of experimental and theoretical modeling to reveal the structure-property-performance relationships of this state-of-the-art OSC system. We find that the distinctive π–π molecular packing of Y6 not only exists in molecular single crystals but also in thin films. Importantly, such molecular packing leads to (i) the formation of delocalized and emissive excitons that enable small non-radiative voltage loss, and (ii) delocalization of electron wavefunctions at donor/acceptor interfaces that significantly reduces the Coulomb attraction between interfacial electron-hole pairs. These properties are critical in enabling highly efficient charge generation in OSC systems with negligible donor-acceptor energy offset.

Suggested Citation

  • Guichuan Zhang & Xian-Kai Chen & Jingyang Xiao & Philip C. Y. Chow & Minrun Ren & Grit Kupgan & Xuechen Jiao & Christopher C. S. Chan & Xiaoyan Du & Ruoxi Xia & Ziming Chen & Jun Yuan & Yunqiang Zhang, 2020. "Delocalization of exciton and electron wavefunction in non-fullerene acceptor molecules enables efficient organic solar cells," Nature Communications, Nature, vol. 11(1), pages 1-10, December.
    • Handle: RePEc:nat:natcom:v:11:y:2020:i:1:d:10.1038_s41467-020-17867-1
    DOI: 10.1038/s41467-020-17867-1
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    Cited by:

    1. Xiaofeng Huang & Dongdong Xia & Qian Xie & Deng Wang & Qian Li & Chaowei Zhao & Jun Yin & Fang Cao & Zhenhuang Su & Zixin Zeng & Wenlin Jiang & Werner Kaminsky & Kaikai Liu & Francis R. Lin & Qifan Fe, 2025. "Supramolecular force-driven non-fullerene acceptors as an electron-transporting layer for efficient inverted perovskite solar cells," Nature Communications, Nature, vol. 16(1), pages 1-11, December.
    2. Hao Zhang & Chenyang Tian & Ziqi Zhang & Meiling Xie & Jianqi Zhang & Lingyun Zhu & Zhixiang Wei, 2023. "Concretized structural evolution supported assembly-controlled film-forming kinetics in slot-die coated organic photovoltaics," Nature Communications, Nature, vol. 14(1), pages 1-11, December.
    3. Yanan Shi & Yilin Chang & Kun Lu & Zhihao Chen & Jianqi Zhang & Yangjun Yan & Dingding Qiu & Yanan Liu & Muhammad Abdullah Adil & Wei Ma & Xiaotao Hao & Lingyun Zhu & Zhixiang Wei, 2022. "Small reorganization energy acceptors enable low energy losses in non-fullerene organic solar cells," Nature Communications, Nature, vol. 13(1), pages 1-10, December.
    4. Jinfeng Huang & Tianyi Chen & Le Mei & Mengting Wang & Yuxuan Zhu & Jiting Cui & Yanni Ouyang & Youwen Pan & Zhaozhao Bi & Wei Ma & Zaifei Ma & Haiming Zhu & Chunfeng Zhang & Xian-Kai Chen & Hongzheng, 2024. "On the role of asymmetric molecular geometry in high-performance organic solar cells," Nature Communications, Nature, vol. 15(1), pages 1-11, December.
    5. Zhen Wang & Yu Guo & Xianzhao Liu & Wenchao Shu & Guangchao Han & Kan Ding & Subhrangsu Mukherjee & Nan Zhang & Hin-Lap Yip & Yuanping Yi & Harald Ade & Philip C. Y. Chow, 2024. "The role of interfacial donor–acceptor percolation in efficient and stable all-polymer solar cells," Nature Communications, Nature, vol. 15(1), pages 1-10, December.
    6. Yuanheng Wang & Jiajun Ren & Zhigang Shuai, 2023. "Minimizing non-radiative decay in molecular aggregates through control of excitonic coupling," Nature Communications, Nature, vol. 14(1), pages 1-11, December.
    7. Sudhi Mahadevan & Taili Liu & Saied Md Pratik & Yuhao Li & Hang Yuen Ho & Shanchao Ouyang & Xinhui Lu & Hin-Lap Yip & Philip C. Y. Chow & Jean-Luc Brédas & Veaceslav Coropceanu & Shu Kong So & Sai-Win, 2024. "Assessing intra- and inter-molecular charge transfer excitations in non-fullerene acceptors using electroabsorption spectroscopy," Nature Communications, Nature, vol. 15(1), pages 1-10, December.

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