Bulletin of the Korean Chemical Society

  • 제33권3호
  • /
  • Pages.1029-1036
  • /
  • 2012
  • /
  • 0253-2964(pISSN)
  • /
  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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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)
  • 투고 : 2011.12.05
  • 심사 : 2012.02.08
  • 발행 : 2012.03.20
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초록

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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  2. Density Functional Theoretical and Time-dependent Density Functional Theoretical Study on Thiophene-Benzothiadiazole-based Polymers vol.36, pp.1, 2015, https://doi.org/10.1002/bkcs.10069
  3. Palladium-Assisted Reaction of 2,2-Dialkylbenzimidazole and Its Implication on Organic Solar Cell Performances pp.1932-7455, 2015, https://doi.org/10.1021/acs.jpcc.5b04434
  4. Effect of the Nature of the Core on the Properties of the Star-Shaped Compounds Containing Bicarbazolyl Moieties vol.120, pp.2, 2016, https://doi.org/10.1021/acs.jpcc.5b10570
  5. N-Alkylthienopyrroledione versus benzothiadiazole pulling units in push–pull copolymers used for photovoltaic applications: density functional theory study vol.18, pp.2, 2016, https://doi.org/10.1039/C5CP06075C
  6. D–A–D-type narrow-bandgap small-molecule photovoltaic donors: pre-synthesis virtual screening using density functional theory vol.18, pp.22, 2016, https://doi.org/10.1039/C5CP07536J
  7. Revealing resonance effects and intramolecular dipole interactions in the positional isomers of benzonitrile-core thermally activated delayed fluorescence materials vol.7, pp.30, 2012, https://doi.org/10.1039/c9tc02742d