Calculation of low bandgap homopolymers: Comparison of TD-DFT methods with experimental oligomer series

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dc.contributor.authorOliveira, Eliezer Fernando [UNESP]
dc.contributor.authorRoldao, Juan Carlos [UNESP]
dc.contributor.authorMilián-Medina, Begoña
dc.contributor.authorLavarda, Francisco Carlos [UNESP]
dc.contributor.authorGierschner, Johannes
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversity of Valencia
dc.contributor.institutionIMDEA Nanoscience
dc.date.accessioned2018-12-11T17:26:45Z
dc.date.available2018-12-11T17:26:45Z
dc.date.issued2016-02-01
dc.description.abstractThe performance of different DFT functionals (B3LYP, BHLYP, CAM-B3LYP, M06HF) on the prediction of vertical transition energies Evert of low bandgap homopolymers is tested against the experimentally available oligomer series (thienopyrazines and thienothiophenes). This allows for a detailed and accurate comparison on the consistency of DFT methods for chainlength evolution and polymer limit prediction, and for an understanding of geometry and time-dependent contributions to Evert by combinatorial analysis. Together with former studies on wide/medium bandgap polymers and low bandgap co-polymers, our results on low bandgap homopolymers suggest offset-corrected M06HF as the most viable method for time inexpensive and reliable prediction of semiconducting polymers at the moment.en
dc.description.affiliationUNESP - Univ Estadual Paulista POSMAT - Graduate Program in Material Science and Technology, Av. Eng. Luiz Edmundo Carrijo Coube 14-01
dc.description.affiliationDepartment for Physical Chemistry Faculty of Chemistry University of Valencia, Avda. Dr. Moliner 50
dc.description.affiliationInstitute for Advanced Studies IMDEA Nanoscience Campus Cantoblanco, C/Faraday 9
dc.description.affiliationDF-FC UNESP - Univ Estadual Paulista, Av. Eng. Luiz Edmundo Carrijo Coube 14-01
dc.description.affiliationUnespUNESP - Univ Estadual Paulista POSMAT - Graduate Program in Material Science and Technology, Av. Eng. Luiz Edmundo Carrijo Coube 14-01
dc.description.affiliationUnespDF-FC UNESP - Univ Estadual Paulista, Av. Eng. Luiz Edmundo Carrijo Coube 14-01
dc.format.extent169-173
dc.identifierhttp://dx.doi.org/10.1016/j.cplett.2015.12.059
dc.identifier.citationChemical Physics Letters, v. 645, p. 169-173.
dc.identifier.doi10.1016/j.cplett.2015.12.059
dc.identifier.file2-s2.0-84954128114.pdf
dc.identifier.issn0009-2614
dc.identifier.scopus2-s2.0-84954128114
dc.identifier.urihttp://hdl.handle.net/11449/177714
dc.language.isoeng
dc.relation.ispartofChemical Physics Letters
dc.relation.ispartofsjr0,656
dc.rights.accessRightsAcesso aberto
dc.sourceScopus
dc.titleCalculation of low bandgap homopolymers: Comparison of TD-DFT methods with experimental oligomer seriesen
dc.typeArtigo
unesp.departmentFísica - FCpt

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