Calculation of low bandgap homopolymers: Comparison of TD-DFT methods with experimental oligomer series
Autor(a) principal: | |
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Data de Publicação: | 2016 |
Outros Autores: | , , , |
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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Repositório Institucional da UNESP |
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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:29462024-08-05T16:48:56.622970Repositório 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_ |
1808128224482295808 |