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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

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 [] and dicyanomethylene [C=] 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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https://hal.archives-ouvertes.fr/hal-01716460
Contributor : Christophe Thibault <>
Submitted on : Friday, February 23, 2018 - 4:15:03 PM
Last modification on : Tuesday, November 19, 2019 - 4:45:19 PM

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Ja-Min Ku, Dae-Kyun Kim, Taek-Hee Ryu, Eun-Hwan Jung, Yves Lansac, et al.. 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. Bulletin- Korean Chemical Society, Korean Chemical Society, 2012, 33 (3), pp.1029--1036. ⟨10.5012/bkcs.2012.33.3.1029⟩. ⟨hal-01716460⟩

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