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On the role of asymmetric molecular geometry in high-performance organic solar cells

Author

Listed:
  • Jinfeng Huang

    (Zhejiang University
    Zhejiang University-Hangzhou Global Scientific and Technological Innovation Center)

  • Tianyi Chen

    (Zhejiang University)

  • Le Mei

    (City University of Hong Kong
    Soochow University)

  • Mengting Wang

    (Zhejiang University)

  • Yuxuan Zhu

    (Donghua University)

  • Jiting Cui

    (Zhejiang University)

  • Yanni Ouyang

    (Nanjing University)

  • Youwen Pan

    (Zhejiang University)

  • Zhaozhao Bi

    (Xi’an Jiaotong University, Xi’an Jiaotong University)

  • Wei Ma

    (Xi’an Jiaotong University, Xi’an Jiaotong University)

  • Zaifei Ma

    (Donghua University)

  • Haiming Zhu

    (Zhejiang University)

  • Chunfeng Zhang

    (Nanjing University)

  • Xian-Kai Chen

    (Soochow University
    Soochow University)

  • Hongzheng Chen

    (Zhejiang University)

  • Lijian Zuo

    (Zhejiang University
    Zhejiang University-Hangzhou Global Scientific and Technological Innovation Center)

Abstract

Although asymmetric molecular design has been widely demonstrated effective for organic photovoltaics (OPVs), the correlation between asymmetric molecular geometry and their optoelectronic properties is still unclear. To access this issue, we have designed and synthesized several symmetric-asymmetric non-fullerene acceptors (NFAs) pairs with identical physical and optoelectronic properties. Interestingly, we found that the asymmetric NFAs universally exhibited increased open-circuit voltage compared to their symmetric counterparts, due to the reduced non-radiative charge recombination. From our molecular-dynamic simulations, the asymmetric NFA naturally exhibits more diverse molecular interaction patterns at the donor (D):acceptor (A) interface as compared to the symmetric ones, as well as higher D:A interfacial charge-transfer state energy. Moreover, it is observed that the asymmetric structure can effectively suppress triplet state formation. These advantages enable a best efficiency of 18.80%, which is one of the champion results among binary OPVs. Therefore, this work unambiguously demonstrates the unique advantage of asymmetric molecular geometry, unveils the underlying mechanism, and highlights the manipulation of D:A interface as an important consideration for future molecular design.

Suggested Citation

  • 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.
  • Handle: RePEc:nat:natcom:v:15:y:2024:i:1:d:10.1038_s41467-024-47707-5
    DOI: 10.1038/s41467-024-47707-5
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