Effect of electron-withdrawing terminal group on BDT-based donor materials for organic solar cells: a theoretical investigation

  • Lu-Lu Fu
  • Hua Geng
  • Guo Wang
  • Yu-Ai Duan
  • Yun Geng
  • Qian Peng
  • Rui Zhu
  • Tian-tian Xiao
  • Wen Wang
  • Yi Liao
Regular Article


Rational end group modification has been found as an effective strategy to improve power conversion efficiencies (PCEs) for photovoltaic materials. However, due to different electronic processes competition, various interaction factors must be taken into account to make materials design. Through density functional theory (DFT) and time-dependent DFT (TD-DFT), the effect of electron-withdrawing substitution on benzodithiophene-based donor materials from the open circuit voltage (\( V_{\text{OC}} \)), light absorption, exciton dissociation to charge transport in bulk materials has been investigated. The results point to that strong electron-withdrawing end group remarkably (1) enhances \( V_{\text{OC}} \) due to lowered HOMO energy level; (2) induces photon absorption redshift due to narrow optical gap (Eg); (3) facilitates exciton dissociation because of enhanced intramolecular charge transfer character. However, there is no direct correlation between electron-withdrawing ability and charge transport properties, since steric hindrance, noncovalent interaction and electrostatic interaction altogether have large impact on intermolecular stacking and then charge mobility. Comprehensive factors should be considered to improve PCEs for photovoltaic materials. Impressively, the designed molecule SM8 with dicyanovinyl-capped reveals excellent optical-electron properties, which may be a promising donor for high performance SM-OSCs.


Small molecular organic solar cells Density functional theory (DFT) Electron-withdrawing terminal group modulation Benzo[1,2:4,5-b′]-dithiophene 



The authors gratefully acknowledge financial support from the National Key R&D program of China (2017YFA0204702), NSFC (21673247), High-level Teachers in Beijing Municipal Universities in the Period of 13th Five-year Plan (Grant No. IDHT20180517), Capacity Building for Sci-Tech Innovation-Fundamental Scientific Research Funds (025185305000), Beijing Municipal natural science Foundation (2182012) and Scientific Research Project of Beijing Educational Committee (KM201610028006). We also heartily thank the State Key Laboratory of Theoretical and Computational Chemistry of Jilin University for providing the computational supports.

Supplementary material

214_2018_2242_MOESM1_ESM.doc (7 mb)
Supplementary material 1 (DOC 7203 kb)


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Copyright information

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

Authors and Affiliations

  1. 1.Department of ChemistryCapital Normal UniversityBeijingPeople’s Republic of China
  2. 2.Institute of ChemistryChinese Academy of SciencesBeijingPeople’s Republic of China
  3. 3.Institute of Functional Material Chemistry, Faculty of ChemistryNortheast Normal UniversityChang ChunPeople’s Republic of China

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