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

Huang, Jinfeng; Chen, Tianyi; Mei, Le; Wang, Mengting; Zhu, Yuxuan; Cui, Jiting; Ouyang, Yanni; Pan, Youwen; Bi, Zhaozhao; Ma, Wei; Ma, Zaifei; Zhu, Haiming; Zhang, Chunfeng; Chen, Xian-Kai; Chen, Hongzheng; Zuo, Lijian

doi:10.1038/s41467-024-47707-5

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

Journal Article · 15 April 2024 · Nature Communications

DOI: https://doi.org/10.1038/s41467-024-47707-5 · OSTI ID:2471041

Huang, Jinfeng ^[1]; Chen, Tianyi ^[2]; Mei, Le ^[3]; Wang, Mengting ^[2]; Zhu, Yuxuan ^[4]; Cui, Jiting ^[5]; Ouyang, Yanni ^[6]; Pan, Youwen ^[2];

^[7]; Ma, Wei ^[7];

^[4];

^[5];

^[6];

^[8];

^[2];

^[1]

Zhejiang University, Hangzhou (China); Zhejiang University-Hangzhou Global Scientific and Technological Innovation Center (China)
Zhejiang University, Hangzhou (China)
City University of Hong Kong, Kowloon (Hong Kong); Soochow University, Jiangsu (China)
Donghua University, Shanghai (China)
Zhejiang University (China)
Nanjing University (China)
Xi’an Jiaotong University (China)
Soochow University, Jiangsu (China); Soochow University, Jiangsu (China)

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.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 2471041

Journal Information:: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 15; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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