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

Detalhes bibliográficos
Autor(a) principal: Oliveira, Eliezer Fernando [UNESP]
Data de Publicação: 2016
Outros Autores: Roldao, Juan Carlos [UNESP], Milián-Medina, Begoña, Lavarda, Francisco Carlos [UNESP], Gierschner, Johannes
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UNESP
Texto Completo: http://dx.doi.org/10.1016/j.cplett.2015.12.059
http://hdl.handle.net/11449/177714
Resumo: The 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.
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spelling Calculation of low bandgap homopolymers: Comparison of TD-DFT methods with experimental oligomer seriesThe 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.UNESP - Univ Estadual Paulista POSMAT - Graduate Program in Material Science and Technology, Av. Eng. Luiz Edmundo Carrijo Coube 14-01Department for Physical Chemistry Faculty of Chemistry University of Valencia, Avda. Dr. Moliner 50Institute for Advanced Studies IMDEA Nanoscience Campus Cantoblanco, C/Faraday 9DF-FC UNESP - Univ Estadual Paulista, Av. Eng. Luiz Edmundo Carrijo Coube 14-01UNESP - Univ Estadual Paulista POSMAT - Graduate Program in Material Science and Technology, Av. Eng. Luiz Edmundo Carrijo Coube 14-01DF-FC UNESP - Univ Estadual Paulista, Av. Eng. Luiz Edmundo Carrijo Coube 14-01Universidade Estadual Paulista (Unesp)University of ValenciaIMDEA NanoscienceOliveira, Eliezer Fernando [UNESP]Roldao, Juan Carlos [UNESP]Milián-Medina, BegoñaLavarda, Francisco Carlos [UNESP]Gierschner, Johannes2018-12-11T17:26:45Z2018-12-11T17:26:45Z2016-02-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article169-173application/pdfhttp://dx.doi.org/10.1016/j.cplett.2015.12.059Chemical Physics Letters, v. 645, p. 169-173.0009-2614http://hdl.handle.net/11449/17771410.1016/j.cplett.2015.12.0592-s2.0-849541281142-s2.0-84954128114.pdfScopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengChemical Physics Letters0,656info:eu-repo/semantics/openAccess2024-04-25T17:39:41Zoai:repositorio.unesp.br:11449/177714Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-04-25T17:39:41Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false
dc.title.none.fl_str_mv Calculation of low bandgap homopolymers: Comparison of TD-DFT methods with experimental oligomer series
title Calculation of low bandgap homopolymers: Comparison of TD-DFT methods with experimental oligomer series
spellingShingle Calculation of low bandgap homopolymers: Comparison of TD-DFT methods with experimental oligomer series
Oliveira, Eliezer Fernando [UNESP]
title_short Calculation of low bandgap homopolymers: Comparison of TD-DFT methods with experimental oligomer series
title_full Calculation of low bandgap homopolymers: Comparison of TD-DFT methods with experimental oligomer series
title_fullStr Calculation of low bandgap homopolymers: Comparison of TD-DFT methods with experimental oligomer series
title_full_unstemmed Calculation of low bandgap homopolymers: Comparison of TD-DFT methods with experimental oligomer series
title_sort Calculation of low bandgap homopolymers: Comparison of TD-DFT methods with experimental oligomer series
author Oliveira, Eliezer Fernando [UNESP]
author_facet Oliveira, Eliezer Fernando [UNESP]
Roldao, Juan Carlos [UNESP]
Milián-Medina, Begoña
Lavarda, Francisco Carlos [UNESP]
Gierschner, Johannes
author_role author
author2 Roldao, Juan Carlos [UNESP]
Milián-Medina, Begoña
Lavarda, Francisco Carlos [UNESP]
Gierschner, Johannes
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Universidade Estadual Paulista (Unesp)
University of Valencia
IMDEA Nanoscience
dc.contributor.author.fl_str_mv Oliveira, Eliezer Fernando [UNESP]
Roldao, Juan Carlos [UNESP]
Milián-Medina, Begoña
Lavarda, Francisco Carlos [UNESP]
Gierschner, Johannes
description The 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.
publishDate 2016
dc.date.none.fl_str_mv 2016-02-01
2018-12-11T17:26:45Z
2018-12-11T17:26:45Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://dx.doi.org/10.1016/j.cplett.2015.12.059
Chemical Physics Letters, v. 645, p. 169-173.
0009-2614
http://hdl.handle.net/11449/177714
10.1016/j.cplett.2015.12.059
2-s2.0-84954128114
2-s2.0-84954128114.pdf
url http://dx.doi.org/10.1016/j.cplett.2015.12.059
http://hdl.handle.net/11449/177714
identifier_str_mv Chemical Physics Letters, v. 645, p. 169-173.
0009-2614
10.1016/j.cplett.2015.12.059
2-s2.0-84954128114
2-s2.0-84954128114.pdf
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Chemical Physics Letters
0,656
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 169-173
application/pdf
dc.source.none.fl_str_mv Scopus
reponame:Repositório Institucional da UNESP
instname:Universidade Estadual Paulista (UNESP)
instacron:UNESP
instname_str Universidade Estadual Paulista (UNESP)
instacron_str UNESP
institution UNESP
reponame_str Repositório Institucional da UNESP
collection Repositório Institucional da UNESP
repository.name.fl_str_mv Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)
repository.mail.fl_str_mv
_version_ 1803046301904928768

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