Modeling charge transport properties of cyano-substituted PPV
Autor(a) principal: | |
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Data de Publicação: | 2003 |
Outros Autores: | |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/1822/3348 |
Resumo: | In recent years, poly (p-phenylenevinylene) (PPV) and its derivatives have attracted much interest due to their applications in light-emitting diodes (LEDs). One of the issues that determine device performance is the transport of charge carriers along the polymer strands. For that reason, we investigate the influence of cyano substitution on geometry and electronic behaviour of PPV chains using self-consistent quantum molecular dynamics simulations. Our results suggest that substitution by cyano groups induce distortion in the PPV chains and a charge rearrangement among the polymer atoms. Specifically addressed is the issue concerning estimates of charge (electron and hole) mobility by computer experiments. Significant differences have been found both in the strength of the electric field needed to move positive and negative charge carriers along the polymer chain as well as in charge mobility. |
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Modeling charge transport properties of cyano-substituted PPVMolecular modellingCharge transportCN-PPVmolecular modelingScience & TechnologyIn recent years, poly (p-phenylenevinylene) (PPV) and its derivatives have attracted much interest due to their applications in light-emitting diodes (LEDs). One of the issues that determine device performance is the transport of charge carriers along the polymer strands. For that reason, we investigate the influence of cyano substitution on geometry and electronic behaviour of PPV chains using self-consistent quantum molecular dynamics simulations. Our results suggest that substitution by cyano groups induce distortion in the PPV chains and a charge rearrangement among the polymer atoms. Specifically addressed is the issue concerning estimates of charge (electron and hole) mobility by computer experiments. Significant differences have been found both in the strength of the electric field needed to move positive and negative charge carriers along the polymer chain as well as in charge mobility.Fundação para a Ciência e a Tecnologia (FCT) - Programa Operacional "Ciência, Tecnologia e Inovação" (POCTI) - POCTI/CTM/41574/2001.ElsevierUniversidade do MinhoCorreia, Helena M. G.Ramos, Marta M. D.2003-122003-12-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/1822/3348eng"Materials Science and Engineering C". ISSN 0928-4931. 23:6/8 (2003) 773-777.0928-493110.1016/j.msec.2003.09.087http://www.elsevier.com/wps/find/ journaldescription.cws_home/524175/ description#descriptionhttp://www.sciencedirect.com/science? _ob=MImg&_imagekey=B6TXG-49YD9YK-2- 7&_cdi=5590&_user=2459786&_orig= search&_coverDate=12%2F15%2F2003&_sk= 999769993&view=c&wchp=dGLbVtb-zSkzV&md5=664ac865105bb17db5a1 85100db61f89&ie=/sdarticle.pdfinfo:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2023-07-21T12:01:30Zoai:repositorium.sdum.uminho.pt:1822/3348Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T18:51:24.635982Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse |
dc.title.none.fl_str_mv |
Modeling charge transport properties of cyano-substituted PPV |
title |
Modeling charge transport properties of cyano-substituted PPV |
spellingShingle |
Modeling charge transport properties of cyano-substituted PPV Correia, Helena M. G. Molecular modelling Charge transport CN-PPV molecular modeling Science & Technology |
title_short |
Modeling charge transport properties of cyano-substituted PPV |
title_full |
Modeling charge transport properties of cyano-substituted PPV |
title_fullStr |
Modeling charge transport properties of cyano-substituted PPV |
title_full_unstemmed |
Modeling charge transport properties of cyano-substituted PPV |
title_sort |
Modeling charge transport properties of cyano-substituted PPV |
author |
Correia, Helena M. G. |
author_facet |
Correia, Helena M. G. Ramos, Marta M. D. |
author_role |
author |
author2 |
Ramos, Marta M. D. |
author2_role |
author |
dc.contributor.none.fl_str_mv |
Universidade do Minho |
dc.contributor.author.fl_str_mv |
Correia, Helena M. G. Ramos, Marta M. D. |
dc.subject.por.fl_str_mv |
Molecular modelling Charge transport CN-PPV molecular modeling Science & Technology |
topic |
Molecular modelling Charge transport CN-PPV molecular modeling Science & Technology |
description |
In recent years, poly (p-phenylenevinylene) (PPV) and its derivatives have attracted much interest due to their applications in light-emitting diodes (LEDs). One of the issues that determine device performance is the transport of charge carriers along the polymer strands. For that reason, we investigate the influence of cyano substitution on geometry and electronic behaviour of PPV chains using self-consistent quantum molecular dynamics simulations. Our results suggest that substitution by cyano groups induce distortion in the PPV chains and a charge rearrangement among the polymer atoms. Specifically addressed is the issue concerning estimates of charge (electron and hole) mobility by computer experiments. Significant differences have been found both in the strength of the electric field needed to move positive and negative charge carriers along the polymer chain as well as in charge mobility. |
publishDate |
2003 |
dc.date.none.fl_str_mv |
2003-12 2003-12-01T00:00:00Z |
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://hdl.handle.net/1822/3348 |
url |
http://hdl.handle.net/1822/3348 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
"Materials Science and Engineering C". ISSN 0928-4931. 23:6/8 (2003) 773-777. 0928-4931 10.1016/j.msec.2003.09.087 http://www.elsevier.com/wps/find/ journaldescription.cws_home/524175/ description#description http://www.sciencedirect.com/science? _ob=MImg&_imagekey=B6TXG-49YD9YK-2- 7&_cdi=5590&_user=2459786&_orig= search&_coverDate=12%2F15%2F2003&_sk= 999769993&view=c&wchp=dGLbVtb-zSkzV&md5=664ac865105bb17db5a1 85100db61f89&ie=/sdarticle.pdf |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
Elsevier |
publisher.none.fl_str_mv |
Elsevier |
dc.source.none.fl_str_mv |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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1799132286346592256 |