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Theoretical investigation on the effect of fluorine and carboxylate substitutions on the performance of benzodithiophene-diketopyrrolopyrrole-based polymer solar cells

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Abstract

Three donor–acceptor (D–A) polymers 2–4 were designed and investigated based on the reported polymer 1 with benzo[1,2-b:4,5-b′]dithiophene (BDT) as D fragment and diketopyrrolopyrrole (DPP) as A fragment. The fluorine substitutions on the BDT unit in molecule 2 have less influence on the lowest unoccupied molecular orbital (LUMO) compared with the carboxylate substitutions on the BDT unit in 3 and 4. The charge transfer rate (kinter-CT) of molecule 4 is the largest, which determines that molecule 4 has a priority in the interfacial process among these investigated molecules with the same acceptor PC 61 BM. The designed molecules 2–4 show larger open-circuit voltages (Voc), relatively narrower bandgaps and higher value of kinter-CT/kinter-CR than 1. Moreover, the results demonstrate that fluorine and carboxylate substitutions on molecule 4 show a synergistic effect on the FMO energy levels and electron interfacial process, which is expected to help the further understanding of the design rules for polymer donor materials in polymer solar cells.

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Acknowledgements

The authors gratefully acknowledge financial support from National Basic Research Program of China (973 Program—2013CB834801), National Natural Science Foundation of China (21673036, 21771035, 21663011, 21603018), Thirteen Five-Year Sci-tech Research Guideline of the Education Department of Jilin Prov. China and National Natural Science Foundation of Jilin Prov. (No.20150101006JC), the Science and Technology Development Planning of Jilin Province (20150204041GX), and the Education Department of Jilin Province (2015552).

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Authors and Affiliations

  1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Chang Chun, 130024, Jilin, People’s Republic of China

    Zhi-Wen Zhao, Qing-Qing Pan, Min Zhang, Liang Zhao, Yun Geng & Zhong-Min Su

  2. School of Chemistry and Chemistry Engineering, Hainan Normal University, Haikou, 571158, China

    Shui-Xing Wu

  3. School of Pharmaceutical Sciences, Changchun University of Chinese Medicine, 1035 Boshuo Road, Changchun, 130117, People’s Republic of China

    Yong Wu

  4. School of Information Science and Technology, Northeast Normal University, Changchun, 130117, People’s Republic of China

    Ting Gao

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  1. Zhi-Wen Zhao
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Zhao, ZW., Pan, QQ., Wu, SX. et al. Theoretical investigation on the effect of fluorine and carboxylate substitutions on the performance of benzodithiophene-diketopyrrolopyrrole-based polymer solar cells. Theor Chem Acc 137, 51 (2018). https://doi.org/10.1007/s00214-018-2228-x

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