Intra-molecular properties of DMeOPPV studied by quantum molecular dynamics
Autor(a) principal: | |
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Data de Publicação: | 2005 |
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/1822/3363 |
Resumo: | Introducing methoxy electron donor groups into a poly(para-phenylene vinylene) (PPV) chain will lead to the appearance of unique electronic properties at the molecular scale which should affect the overall properties of light-emitting diodes based on these polymers. Self-consistent quantum molecular dynamics calculations have been used to provide information on intra-molecular properties of poly(2,5-dimethoxy-para-phenylene vinylene) (DMeOPPV), which are relevant for the modelling and characterization of polymer light-emitting diodes at nanometric length scale. We focus our attention on those properties that have been somewhat neglected in previous literature: the charge distribution associated with positive and negative charge carriers and their intra-molecular mobility when an electric field is applied. |
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Intra-molecular properties of DMeOPPV studied by quantum molecular dynamicsQuantum molecular dynamics modellingIntra-molecular charge mobilityDMeOPPVLight-emitting-diodesConjugated polymersElectronic-propertiesSimulationsMobilityDefectsScience & TechnologyIntroducing methoxy electron donor groups into a poly(para-phenylene vinylene) (PPV) chain will lead to the appearance of unique electronic properties at the molecular scale which should affect the overall properties of light-emitting diodes based on these polymers. Self-consistent quantum molecular dynamics calculations have been used to provide information on intra-molecular properties of poly(2,5-dimethoxy-para-phenylene vinylene) (DMeOPPV), which are relevant for the modelling and characterization of polymer light-emitting diodes at nanometric length scale. We focus our attention on those properties that have been somewhat neglected in previous literature: the charge distribution associated with positive and negative charge carriers and their intra-molecular mobility when an electric field is applied.Fundação para a Ciência e a Tecnologia (FCT) – Programa Operacional “Ciência, Tecnologia, Inovação” - POCTI/CTM/41574/2001, SFRH/BD/11231/2002.Comunidade Europeia (CE). Fundo Europeu de Desenvolvimento Regional (FEDER)ElsevierUniversidade do MinhoCorreia, Helena M. G.Ramos, Marta M. D.2005-042005-04-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/1822/3363eng"Computational Materials Science". ISSN 0927-0256. 33:1/3 (2005) 218-223.0927-025610.1016/j.commatsci.2004.12.039http://www.elsevier.com/wps/find/journaldescription.cws_home/523412/description#descriptionhttp://www.sciencedirect.com/science?_ob=MImg&_imagekey=B6TWM-4F9N6Y7-2-C&_cdi=5566&_user=2459786&_orig=search&_coverDate=04%2F01%2F2005&_sk=999669998&view=c&wchp=dGLbVtb-zSkWz&md5=d59544e18e6789b37d8ce064a6630d60&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:RCAAP2023-07-21T12:45:26Zoai:repositorium.sdum.uminho.pt:1822/3363Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T19:43:17.630682Repositório 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 |
Intra-molecular properties of DMeOPPV studied by quantum molecular dynamics |
title |
Intra-molecular properties of DMeOPPV studied by quantum molecular dynamics |
spellingShingle |
Intra-molecular properties of DMeOPPV studied by quantum molecular dynamics Correia, Helena M. G. Quantum molecular dynamics modelling Intra-molecular charge mobility DMeOPPV Light-emitting-diodes Conjugated polymers Electronic-properties Simulations Mobility Defects Science & Technology |
title_short |
Intra-molecular properties of DMeOPPV studied by quantum molecular dynamics |
title_full |
Intra-molecular properties of DMeOPPV studied by quantum molecular dynamics |
title_fullStr |
Intra-molecular properties of DMeOPPV studied by quantum molecular dynamics |
title_full_unstemmed |
Intra-molecular properties of DMeOPPV studied by quantum molecular dynamics |
title_sort |
Intra-molecular properties of DMeOPPV studied by quantum molecular dynamics |
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 |
Quantum molecular dynamics modelling Intra-molecular charge mobility DMeOPPV Light-emitting-diodes Conjugated polymers Electronic-properties Simulations Mobility Defects Science & Technology |
topic |
Quantum molecular dynamics modelling Intra-molecular charge mobility DMeOPPV Light-emitting-diodes Conjugated polymers Electronic-properties Simulations Mobility Defects Science & Technology |
description |
Introducing methoxy electron donor groups into a poly(para-phenylene vinylene) (PPV) chain will lead to the appearance of unique electronic properties at the molecular scale which should affect the overall properties of light-emitting diodes based on these polymers. Self-consistent quantum molecular dynamics calculations have been used to provide information on intra-molecular properties of poly(2,5-dimethoxy-para-phenylene vinylene) (DMeOPPV), which are relevant for the modelling and characterization of polymer light-emitting diodes at nanometric length scale. We focus our attention on those properties that have been somewhat neglected in previous literature: the charge distribution associated with positive and negative charge carriers and their intra-molecular mobility when an electric field is applied. |
publishDate |
2005 |
dc.date.none.fl_str_mv |
2005-04 2005-04-01T00:00:00Z |
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/1822/3363 |
url |
http://hdl.handle.net/1822/3363 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
"Computational Materials Science". ISSN 0927-0256. 33:1/3 (2005) 218-223. 0927-0256 10.1016/j.commatsci.2004.12.039 http://www.elsevier.com/wps/find/journaldescription.cws_home/523412/description#description http://www.sciencedirect.com/science?_ob=MImg&_imagekey=B6TWM-4F9N6Y7-2-C&_cdi=5566&_user=2459786&_orig=search&_coverDate=04%2F01%2F2005&_sk=999669998&view=c&wchp=dGLbVtb-zSkWz&md5=d59544e18e6789b37d8ce064a6630d60&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 |
reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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RCAAP |
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RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
repository.name.fl_str_mv |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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1799132988818063360 |