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Tuning the intermolecular interaction of A2-A1-D-A1-A2 type non-fullerene acceptors by substituent engineering for organic solar cells with ultrahigh VOC of ~1.2 V

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Abstract

For non-fullerene acceptors (NFAs) with linear A2-A1-D-A1-A2 backbone, there are three kinds of possible intermolecular interaction, A1-A1, A1-A2 and A2-A2 stacking. Hence, it is a huge challenge to control this interaction and investigate the effect of intermolecular stacking model on the photovoltaic performance. Here, we adopt a feasible strategy, by utilizing different substituent groups on terminal A2 unit of dicyanomethylene rhodanine (RCN), to modulate this stacking model. According to theoretical calculation results, the molecule BTA3 with ethyl substituent packs via heterogeneous interaction between A2 and A1 unit in neighboring molecules. Surprisingly, the benzyl group can effectively transform the aggregation of BTA5 into homogeneous packing of A2-A2 model, which might be driven by the strong interaction between benzyl and A1 (benzotriazole) unit. However, different with benzyl, phenyl end group impedes the intermolecular interaction of BTA4 due to the large steric hindrance. When using a BTA-based D-π-A polymer J52-F as donor according to “Same-A-Strategy”, BTA3-5 could achieve ultrahigh open-circuit voltage (VOC) of 1.17–1.21 V. Finally, BTA5 with benzyl groups realized an improved power conversion efficiency (PCE) of 11.27%, obviously higher than that of BTA3 (PCE=9.04%) and BTA4 (PCE=5.61%). It is also worth noting that the same trend can be found when using other four classic p-type polymers of P3HT, PTB7, PTB7-Th and PBDB-T. This work not only investigates the intermolecular interaction of A2-A1-D-A1-A2 type NFAs for the first time, but also provides a straightforward and universal method to change the interaction model and improve the photovoltaic performance.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (51773046, 51673048, 21602040), the Strategic Priority Research Program of Chinese Academy of Sciences (XDB36000000), the Key Research Program of Frontier Sciences, Chinese Academy of Sciences (QYZDBSSW-SLH033), and the National Key Research and Development Program of China (2017YFA0206600).

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  1. These authors contributed equally to this work.

Authors and Affiliations

  1. CAS Key Laboratory of Nanosystem and Hierarchical Fabrication, CAS Center for Excellence in Nanoscience, National Center for Nanoscience and Technology, Beijing, 100190, China

    Xiaochen Wang, Ailing Tang, Jing Yang, Mengzhen Du, Jianfeng Li & Erjun Zhou

  2. Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing, 100049, China

    Jianfeng Li & Erjun Zhou

  3. Key Laboratory of Flexible Electronic & Institute of Advanced Materials, Jiangsu National Synergistic Innovation Center for Advanced Materials, Nanjing Tech University, Nanjing, 211816, China

    Mengzhen Du & Gongqiang Li

  4. Henan Institute of Advanced Technology, Zhengzhou University, Zhengzhou, 450003, China

    Qiang Guo

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  1. Xiaochen Wang
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  2. Ailing Tang
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  4. Mengzhen Du
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  8. Erjun Zhou
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Correspondence to Erjun Zhou.

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11426_2020_9840_MOESM1_ESM.pdf

Tuning the intermolecular interaction of A2-A1-D-A1-A2 type non-fullerene acceptors by substituent engineering for organic solar cells with ultrahigh VOC of ∼1.2 V

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Wang, X., Tang, A., Yang, J. et al. Tuning the intermolecular interaction of A2-A1-D-A1-A2 type non-fullerene acceptors by substituent engineering for organic solar cells with ultrahigh VOC of ~1.2 V. Sci. China Chem. 63, 1666–1674 (2020). https://doi.org/10.1007/s11426-020-9840-x

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