• Bulletin of the Korean Chemical Society
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• v.33 no.3
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• pp.1029-1036
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• 2012

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.

• Applied Chemistry for Engineering
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• v.27 no.5
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• pp.467-471
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• 2016

New electron deficient moiety, 6,7-difluoro-2,3-dihexylquinoxaline, was developed for the push-pull type copolymer for organic photovoltaics (OPVs). The PFDTQxF with lower HOMO energy level was synthesized using fluorene and 6,7-difluoro- 2,3-dihexylquinoxaline by Suzuki polymerization. The PFDTQxF thin film shows two absorption peaks at 368 and 493 nm. The HOMO and LUMO energy levels of PFDTQxF are calculated -5.55 and -3.91 eV, respectively. The device comprising PFDTQxF showed a $V_{OC}$ value of 0.47 V, a $J_{SC}$ value of $4.48mA/cm^2$, and a FF of 0.32, which yielded PCE of 0.78%, under the illumination of AM 1.5.