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

  • Zhi-Wen Zhao
  • Qing-Qing Pan
  • Shui-Xing Wu
  • Yong Wu
  • Min Zhang
  • Liang Zhao
  • Ting Gao
  • Yun Geng
  • Zhong-Min Su
Regular Article

Abstract

Three donor–acceptor (D–A) polymers 24 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 24 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.

Keywords

Polymer solar cells DFT Charge transfer Fluorine Carboxylate 

Notes

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).

Supplementary material

214_2018_2228_MOESM1_ESM.docx (2.8 mb)
Supplementary material 1 (DOCX 2818 kb)

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Institute of Functional Material Chemistry, Faculty of ChemistryNortheast Normal UniversityChang ChunPeople’s Republic of China
  2. 2.School of Chemistry and Chemistry EngineeringHainan Normal UniversityHaikouChina
  3. 3.School of Pharmaceutical SciencesChangchun University of Chinese MedicineChangchunPeople’s Republic of China
  4. 4.School of Information Science and TechnologyNortheast Normal UniversityChangchunPeople’s Republic of China

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