Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Time-Dependent Density Functional Theory Study on Cyclopentadithiophene-Benzothiadiazole-Based Push-Pull-Type Copolymers for New Design of Donor Materials in Bulk Heterojunction Organic Solar Cells

  • Ku, Ja-Min (School of Materials Science and Engineering, Gwangju Institute of Science and Technology) ;
  • Kim, Dae-Kyun (School of Materials Science and Engineering, Gwangju Institute of Science and Technology) ;
  • Ryu, Taek-Hee (School of Materials Science and Engineering, Gwangju Institute of Science and Technology) ;
  • Jung, Eun-Hwan (School of Materials Science and Engineering, Gwangju Institute of Science and Technology) ;
  • Lansac, Yves (GREMAN) ;
  • Jang, Yun-Hee (School of Materials Science and Engineering, Gwangju Institute of Science and Technology)
  • Received : 2011.12.05
  • Accepted : 2012.02.08
  • Published : 2012.03.20
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Abstract

Push-pull-type copolymers - low-band-gap copolymers of electron-rich fused-ring units (such as cyclopentadithiophene; CPDT) and electron-deficient units (such as benzothiadiazole; BT) - are promising donor materials for organic solar cells. Following a design principles proposed in our previous study, we investigate the electronic structure of a series of new CPDTBT derivatives with various electron-withdrawing groups using the time-dependent density functional theory and predict their power conversion efficiency from a newlydeveloped protocol using the Scharber diagram. Significantly improved efficiencies are expected for derivatives with carbonyl [C=O], carbonothioyl [C=S], dicyano [$C(CN)_2$] and dicyanomethylene [C=$C(CN)_2$] groups, but these polymers with no long alkyl side chain attached to them are likely to be insoluble in most organic solvents and inapplicable to low-cost solution processes. We thus devise several approaches to attach alkyl side chains to these polymers while keeping their high efficiencies.

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References

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