Reorganization energy for hole and electron transfer of poly(3-hexylthiophene) derivatives
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.polymer.2016.07.003 http://hdl.handle.net/11449/178143 |
Resumo: | Poly(3-hexylthiophene) (P3HT) is a common material used as electron donor element in active layers of organic solar cells. Previous studies have shown that is possible to improve the electronic properties of the P3HT through chemical substitutions in the empty beta-position of the thiophene rings; however, up to now it was not reported the effect of chemical substitutions in the charge transport properties of the P3HT. In this work we theoretically investigate the reorganization energy related to the transport of holes and electrons of P3HT and 19 derivatives, employing a combination of density functional theory to calculate the electronic structure and a semiempirical method to optimize the geometry. Our results show that the chemical substitutions are able to improve the charge carrier transfer rate, but certain substituents tend to favour a greater transport of electrons than holes, which is not desirable for polymeric electron donor materials. |
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Reorganization energy for hole and electron transfer of poly(3-hexylthiophene) derivativesDensity functional theoryElectron transportHole transportP3HTP3HT derivativesPoly(3-hexylthiophene) (P3HT) is a common material used as electron donor element in active layers of organic solar cells. Previous studies have shown that is possible to improve the electronic properties of the P3HT through chemical substitutions in the empty beta-position of the thiophene rings; however, up to now it was not reported the effect of chemical substitutions in the charge transport properties of the P3HT. In this work we theoretically investigate the reorganization energy related to the transport of holes and electrons of P3HT and 19 derivatives, employing a combination of density functional theory to calculate the electronic structure and a semiempirical method to optimize the geometry. Our results show that the chemical substitutions are able to improve the charge carrier transfer rate, but certain substituents tend to favour a greater transport of electrons than holes, which is not desirable for polymeric electron donor materials.UNESP – Univ Estadual Paulista POSMAT – Programa de Pós-Graduação em Ciência e Tecnologia de MateriaisDF-FC UNESP – Univ Estadual Paulista, Av. Eng. Luiz Edmundo Carrijo Coube 14-01UNESP – Univ Estadual Paulista POSMAT – Programa de Pós-Graduação em Ciência e Tecnologia de MateriaisDF-FC UNESP – Univ Estadual Paulista, Av. Eng. Luiz Edmundo Carrijo Coube 14-01Universidade Estadual Paulista (Unesp)Oliveira, Eliezer Fernando [UNESP]Lavarda, Francisco Carlos [UNESP]2018-12-11T17:28:57Z2018-12-11T17:28:57Z2016-09-02info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article105-111application/pdfhttp://dx.doi.org/10.1016/j.polymer.2016.07.003Polymer (United Kingdom), v. 99, p. 105-111.0032-3861http://hdl.handle.net/11449/17814310.1016/j.polymer.2016.07.0032-s2.0-849781210632-s2.0-84978121063.pdfScopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengPolymer (United Kingdom)1,097info:eu-repo/semantics/openAccess2024-04-25T17:39:39Zoai:repositorio.unesp.br:11449/178143Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T15:34:15.827938Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Reorganization energy for hole and electron transfer of poly(3-hexylthiophene) derivatives |
title |
Reorganization energy for hole and electron transfer of poly(3-hexylthiophene) derivatives |
spellingShingle |
Reorganization energy for hole and electron transfer of poly(3-hexylthiophene) derivatives Oliveira, Eliezer Fernando [UNESP] Density functional theory Electron transport Hole transport P3HT P3HT derivatives |
title_short |
Reorganization energy for hole and electron transfer of poly(3-hexylthiophene) derivatives |
title_full |
Reorganization energy for hole and electron transfer of poly(3-hexylthiophene) derivatives |
title_fullStr |
Reorganization energy for hole and electron transfer of poly(3-hexylthiophene) derivatives |
title_full_unstemmed |
Reorganization energy for hole and electron transfer of poly(3-hexylthiophene) derivatives |
title_sort |
Reorganization energy for hole and electron transfer of poly(3-hexylthiophene) derivatives |
author |
Oliveira, Eliezer Fernando [UNESP] |
author_facet |
Oliveira, Eliezer Fernando [UNESP] Lavarda, Francisco Carlos [UNESP] |
author_role |
author |
author2 |
Lavarda, Francisco Carlos [UNESP] |
author2_role |
author |
dc.contributor.none.fl_str_mv |
Universidade Estadual Paulista (Unesp) |
dc.contributor.author.fl_str_mv |
Oliveira, Eliezer Fernando [UNESP] Lavarda, Francisco Carlos [UNESP] |
dc.subject.por.fl_str_mv |
Density functional theory Electron transport Hole transport P3HT P3HT derivatives |
topic |
Density functional theory Electron transport Hole transport P3HT P3HT derivatives |
description |
Poly(3-hexylthiophene) (P3HT) is a common material used as electron donor element in active layers of organic solar cells. Previous studies have shown that is possible to improve the electronic properties of the P3HT through chemical substitutions in the empty beta-position of the thiophene rings; however, up to now it was not reported the effect of chemical substitutions in the charge transport properties of the P3HT. In this work we theoretically investigate the reorganization energy related to the transport of holes and electrons of P3HT and 19 derivatives, employing a combination of density functional theory to calculate the electronic structure and a semiempirical method to optimize the geometry. Our results show that the chemical substitutions are able to improve the charge carrier transfer rate, but certain substituents tend to favour a greater transport of electrons than holes, which is not desirable for polymeric electron donor materials. |
publishDate |
2016 |
dc.date.none.fl_str_mv |
2016-09-02 2018-12-11T17:28:57Z 2018-12-11T17:28:57Z |
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.polymer.2016.07.003 Polymer (United Kingdom), v. 99, p. 105-111. 0032-3861 http://hdl.handle.net/11449/178143 10.1016/j.polymer.2016.07.003 2-s2.0-84978121063 2-s2.0-84978121063.pdf |
url |
http://dx.doi.org/10.1016/j.polymer.2016.07.003 http://hdl.handle.net/11449/178143 |
identifier_str_mv |
Polymer (United Kingdom), v. 99, p. 105-111. 0032-3861 10.1016/j.polymer.2016.07.003 2-s2.0-84978121063 2-s2.0-84978121063.pdf |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Polymer (United Kingdom) 1,097 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
105-111 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_ |
1808128534086942720 |