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dc.contributor.authorZhang, Yuexing
dc.contributor.authorSteyrleuthner, Robert
dc.contributor.authorBredas, Jean-Luc
dc.date.accessioned2016-05-04T13:58:32Z
dc.date.available2016-05-04T13:58:32Z
dc.date.issued2016-04-25
dc.identifier.citationCharge Delocalization in Oligomers of Poly(2,5-bis(3-alkylthiophene-2-yl)thieno[3,2-b]thiophene), PBTTT 2016 The Journal of Physical Chemistry C
dc.identifier.issn1932-7447
dc.identifier.issn1932-7455
dc.identifier.doi10.1021/acs.jpcc.6b02378
dc.identifier.urihttp://hdl.handle.net/10754/608239
dc.description.abstractWe investigate theoretically charge delocalization in radical-cations, i.e., positive polarons, formed on oligomer chains of poly(2,5-bis(3-alkylthiophene-2-yl)thieno[3,2-b]thiophene), PBTTT. We use non-empirically tuned range-separated density functionals (TRS-DFT), including LC-ωPBE, LC-BLYP, and ωB97XD. We consider the evolution with oligomer length of the molecular geometric and electronic structures, optical absorption features, and spin densities. The TRS-DFT results indicate that a positive polaron can delocalize ideally over some 10 thiophene rings when the backbone is non-planar and up to 14 rings for a backbone forced to be completely planar. Interestingly, up to six polarons can co-exist side-by-side in a hexamer (which contains 24 thiophene rings), which is consistent with the highest degrees of doping (oxidation) experimentally achievable in polythiophene derivatives.
dc.description.sponsorshipThis work has been supported by King Abdullah University of Science and Technology (KAUST). We acknowledge the KAUST IT Research Computing Team for providing computational and storage resources and thank Dr. Cheng Zhong, Dr. Haitao Sun, and Dr. Bradley D. Rose for stimulating discussions.
dc.language.isoen
dc.publisherAmerican Chemical Society (ACS)
dc.relation.urlhttp://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b02378
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b02378.
dc.titleCharge Delocalization in Oligomers of Poly(2,5-bis(3-alkylthiophene-2-yl)thieno[3,2-b]thiophene), PBTTT
dc.typeArticle
dc.contributor.departmentKAUST Solar Center (KSC)
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.identifier.journalThe Journal of Physical Chemistry C
dc.eprint.versionPost-print
dc.contributor.institutionInstitut für Experimentalphysik Freie Universität Berlin D-14195 Berlin, Germany
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
kaust.personZhang, Yuexing
kaust.personBredas, Jean-Luc
refterms.dateFOA2017-04-25T00:00:00Z


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