Journal
BULLETIN OF THE KOREAN CHEMICAL SOCIETY
Volume 33, Issue 3, Pages 1029-1036Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.5012/bkcs.2012.33.3.1029
Keywords
Organic solar cell; Push-pull-type copolymer; Time dependent density functional theory
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Funding
- NRF (via National Research Laboratory)
- GIST (PIMS)
- GIST (SCENT)
- KISTI
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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.
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