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dc.contributor.authorYağmurcukardeş, Mehmet
dc.contributor.authorKıymaz, D.
dc.contributor.authorZafer, C.
dc.contributor.authorSenger, Ramazan Tuğrul
dc.contributor.authorŞahin, Hasan
dc.date.accessioned2017-10-18T13:57:25Z
dc.date.available2017-10-18T13:57:25Z
dc.date.issued2017-04
dc.identifier.citationYağmurcukardeş, M., Kıymaz, D., Zafer, C., Senger, R. T., and Şahin, H. (2017). Atomic-scale understanding of dichlorobenzene-assisted poly 3-hexylthiophene-2,5-diyl nanowire formation mechanism. Journal of Molecular Structure, 1134, 681-686. doi:10.1016/j.molstruc.2017.01.027en_US
dc.identifier.issn0022-2860
dc.identifier.urihttp://doi.org/10.1016/j.molstruc.2017.01.027
dc.identifier.urihttp://hdl.handle.net/11147/6382
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 π−π 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.en_US
dc.description.sponsorshipScientific and Technological Research Council of Turkey (TUBITAK 116C073); The Science Academy, Turkey under the BAGEP programen_US
dc.language.isoengen_US
dc.publisherElsevieren_US
dc.relationinfo:eu-repo/grantAgreement/TUBITAK/BIDEB/116C073en_US
dc.relation.isversionof10.1016/j.molstruc.2017.01.027en_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectDensity functional theoryen_US
dc.subjectP3HT nanowiresen_US
dc.subjectDCB-Assisted formationen_US
dc.subjectNanowiresen_US
dc.titleAtomic-scale understanding of dichlorobenzene-assisted poly 3-hexylthiophene-2,5-diyl nanowire formation mechanismen_US
dc.typearticleen_US
dc.contributor.authorIDTR2199en_US
dc.contributor.authorIDTR216960en_US
dc.contributor.iztechauthorYağmurcukardeş, Mehmet
dc.contributor.iztechauthorSenger, Ramazan Tuğrul
dc.contributor.iztechauthorŞahin, Hasan
dc.relation.journalJournal of Molecular Structureen_US
dc.contributor.departmentIzmir Institute of Technology. Physicsen_US
dc.contributor.departmentIzmir Institute of Technology. Photonicsen_US
dc.identifier.volume1134en_US
dc.identifier.startpage681en_US
dc.identifier.endpage686en_US
dc.identifier.wosWOS:000394919100077
dc.identifier.scopusSCOPUS:2-s2.0-85009183781
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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