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 J
  • Kim D
  • Ryu T
 et al. 
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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 newly-developed 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.

Author-supplied keywords

  • organic solar cell
  • push-pull-type copolymer
  • theory
  • time dependent density functional

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  • Ja-Min Ku

  • Dae-Kyun Kim

  • Taek-Hee Ryu

  • Eun-Hwan Jung

  • Yves Lansac

  • Yun-Hee Jang

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