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Khlaifia, D., Massuyeau, F., Ewels, C. P., Duvail, J.-L., Faulques, E. & Alimi, K. (2017) DFT Modeling of Novel Donor-Acceptor (D-A) Molecules Incorporating 3-hexylthiophene (3HT) for Bulk Heterojunction Solar Cells. ChemistrySelect, 2 10082–10090. 
Added by: Richard Baschera (2018-02-08 09:15:07)   Last edited by: Richard Baschera (2018-02-08 09:20:43)
Type de référence: Article
DOI: 10.1002/slct.201701481
Clé BibTeX: Khlaifia2017
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Créateurs: Alimi, Duvail, Ewels, Faulques, Khlaifia, Massuyeau
Collection: ChemistrySelect
Consultations : 5/377
Indice de consultation : 3%
Indice de popularité : 0.75%
As potential donor materials for organic photovoltaic (OPV) devices, six conjugated small molecules with donor-acceptor configuration based on 3-hexylthiophene monomer (3HT) were designed and studied by means of density functional theory (DFT) and time-dependent DFT. Their geometric structure, electronic and optical properties were investigated at PBE0/6-31G(d) level. Amongst these times we selected the two most promising molecules (3HT)2-DPP)(n-1) (1) and (3HT)(2)-DTP)(n-1) (4), containing respectively the diketopyrrolo[3,4-c]-pyrrole-1,4-dione (DPP) and 7,8-dihydroxy-thieno[3,4-b]pyrazine (DTP) as acceptor units coupled with a core donor (3HT dimer (3HT)2), showing a novel strong absorption band in the visible range and spatially delocalized HOMO and LUMO states. These have been exploited as electron donors for a heterojunction with [6,6]-phenyl-C-61-butyric acid methyl ester (PC61BM) as the electron acceptor. The charge transfer dynamics, including intermolecular charge transfer (inter-CT) and recombination (inter-CR) rates, were examined. The results reveal that the ratio math formula for the (3HT)(2)-DTP)(n-1)/PC6BM heterojunction is more than 109 times higher than that of the (3HT)2-DPP)(n-1)/PC61BM,suggesting that (3HT)(2)-DTP)(n-1) is a promising candidate for OPVs.
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