Atomic-scale understanding of dichlorobenzene-assisted poly 3-hexylthiophene-2,5-diyl nanowire formation mechanism

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dc.contributor.authorYagmurcukardes, M.
dc.contributor.authorKiymaz, D.
dc.contributor.authorZafer, C.
dc.contributor.authorSenger, R. T.
dc.contributor.authorSahin, H.
dc.date.accessioned2019-10-27T11:08:41Z
dc.date.available2019-10-27T11:08:41Z
dc.date.issued2017
dc.departmentEge Üniversitesien_US
dc.description.abstractLow-dimensional Poly 3-hexylthiophene-2,5-diyl (P3HT) structures that serve efficient exciton dissociation in organic solar cells, play a major role in increasing the charge collection, and hence, the efficiency of organic devices. In this study, we theoretically and experimentally investigate the Dichlorobenzene (DCB)-assisted formation of P3HT nanowires. Our experiments show that the solution of DCB molecules drive randomly oriented P3HT polymers to form well-stacked nanowires by stabilizing tail-tail and pi-pi interactions. Here the question is how DCB molecules migrate into the P3HT layers while forming the nanowire structure. Our density functional theory-based calculations reveal that the vertical migration of the DCB molecules between P3HT layers is forbidden due to a high energy barrier that stems from strong alkyl chain-DCB interaction. In contrast to vertical diffusion, lateral diffusion of DCB molecules in between P3HT layers is much more likely. Our results show that migration of a DCB molecule occurs through the alkyl groups with a low energy barrier. Therefore, laterally diffused DCB molecules assist nucleation of top-to-top stacking of P3HT polymers and formation of well-ordered nanowires. (C) 2017 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipScientific and Technological Research Council of Turkey (TUBITAK)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [116C073]; Bilim Akademisi - The Science Academy, Turkey under the BAGEP programen_US
dc.description.sponsorshipComputational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under the project number 116C073. H.S. acknowledges support from Bilim Akademisi - The Science Academy, Turkey under the BAGEP program.en_US
dc.identifier.doi10.1016/j.molstruc.2017.01.027
dc.identifier.endpage686en_US
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.issn0022-2860en_US
dc.identifier.issn1872-8014en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage681en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2017.01.027
dc.identifier.urihttps://hdl.handle.net/11454/32200
dc.identifier.volume1134en_US
dc.identifier.wosWOS:000394919100077en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.language.isoenen_US
dc.publisherElsevier Science Bven_US
dc.relation.ispartofJournal of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectDensity functional theoryen_US
dc.subjectP3HT nanowiresen_US
dc.subjectDCB-Assisted formationen_US
dc.subjectpi-pi interactionen_US
dc.titleAtomic-scale understanding of dichlorobenzene-assisted poly 3-hexylthiophene-2,5-diyl nanowire formation mechanismen_US
dc.typeArticleen_US

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