Photoinduced charge-transfer dynamics simulations in noncovalently bonded molecular aggregates

Autores
Medrano, Carlos Raúl; Oviedo, María Belén; Sanchez, Cristian Gabriel
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The rational design of new materials as prototype systems for organic solar cells remains challenging. Perylene diimide has emerged as a promising material to replace fullerene derivatives because of its synthetic flexibility, leading to the manipulation of their optical properties. As a result of their fused aromatic core that favors π-π stacking interactions, the aggregation of these molecules can reach highly ordered nanostructures as one-dimensional nanofibers, with a fast photoinduced charge transfer mechanism. In this article, we present an atomistic description of the photoexcited exciton dynamics in noncovalently bonded perylene diimides by time integration of the electron density in the presence of external time varying electric fields. We show that our approach is able to capture and explain the physics that underlies the charge transport mechanism through perylene diimide aggregates.
Fil: Medrano, Carlos Raúl. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Oviedo, María Belén. University of California; Estados Unidos. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Sanchez, Cristian Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Materia
PHOTO INDUCED CHARGE TRANSFER
NANOFIBRIL
QUANTUM DYNAMICS
PERYLENE DIIMIDE
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/54895
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Photoinduced charge-transfer dynamics simulations in noncovalently bonded molecular aggregatesMedrano, Carlos RaúlOviedo, María BelénSanchez, Cristian GabrielPHOTO INDUCED CHARGE TRANSFERNANOFIBRILQUANTUM DYNAMICSPERYLENE DIIMIDEhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The rational design of new materials as prototype systems for organic solar cells remains challenging. Perylene diimide has emerged as a promising material to replace fullerene derivatives because of its synthetic flexibility, leading to the manipulation of their optical properties. As a result of their fused aromatic core that favors π-π stacking interactions, the aggregation of these molecules can reach highly ordered nanostructures as one-dimensional nanofibers, with a fast photoinduced charge transfer mechanism. In this article, we present an atomistic description of the photoexcited exciton dynamics in noncovalently bonded perylene diimides by time integration of the electron density in the presence of external time varying electric fields. We show that our approach is able to capture and explain the physics that underlies the charge transport mechanism through perylene diimide aggregates.Fil: Medrano, Carlos Raúl. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Oviedo, María Belén. University of California; Estados Unidos. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Sanchez, Cristian Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaRoyal Society of Chemistry2016-05-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/54895Medrano, Carlos Raúl; Oviedo, María Belén; Sanchez, Cristian Gabriel; Photoinduced charge-transfer dynamics simulations in noncovalently bonded molecular aggregates; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 18; 22; 11-5-2016; 14840-148491463-90761463-9084CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1039/C6CP00231Einfo:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/content/articlelanding/2016/cp/c6cp00231e/unauth#!divAbstractinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:46:29Zoai:ri.conicet.gov.ar:11336/54895instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-03 09:46:29.637CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Photoinduced charge-transfer dynamics simulations in noncovalently bonded molecular aggregates
title Photoinduced charge-transfer dynamics simulations in noncovalently bonded molecular aggregates
spellingShingle Photoinduced charge-transfer dynamics simulations in noncovalently bonded molecular aggregates
Medrano, Carlos Raúl
PHOTO INDUCED CHARGE TRANSFER
NANOFIBRIL
QUANTUM DYNAMICS
PERYLENE DIIMIDE
title_short Photoinduced charge-transfer dynamics simulations in noncovalently bonded molecular aggregates
title_full Photoinduced charge-transfer dynamics simulations in noncovalently bonded molecular aggregates
title_fullStr Photoinduced charge-transfer dynamics simulations in noncovalently bonded molecular aggregates
title_full_unstemmed Photoinduced charge-transfer dynamics simulations in noncovalently bonded molecular aggregates
title_sort Photoinduced charge-transfer dynamics simulations in noncovalently bonded molecular aggregates
dc.creator.none.fl_str_mv Medrano, Carlos Raúl
Oviedo, María Belén
Sanchez, Cristian Gabriel
author Medrano, Carlos Raúl
author_facet Medrano, Carlos Raúl
Oviedo, María Belén
Sanchez, Cristian Gabriel
author_role author
author2 Oviedo, María Belén
Sanchez, Cristian Gabriel
author2_role author
author
dc.subject.none.fl_str_mv PHOTO INDUCED CHARGE TRANSFER
NANOFIBRIL
QUANTUM DYNAMICS
PERYLENE DIIMIDE
topic PHOTO INDUCED CHARGE TRANSFER
NANOFIBRIL
QUANTUM DYNAMICS
PERYLENE DIIMIDE
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The rational design of new materials as prototype systems for organic solar cells remains challenging. Perylene diimide has emerged as a promising material to replace fullerene derivatives because of its synthetic flexibility, leading to the manipulation of their optical properties. As a result of their fused aromatic core that favors π-π stacking interactions, the aggregation of these molecules can reach highly ordered nanostructures as one-dimensional nanofibers, with a fast photoinduced charge transfer mechanism. In this article, we present an atomistic description of the photoexcited exciton dynamics in noncovalently bonded perylene diimides by time integration of the electron density in the presence of external time varying electric fields. We show that our approach is able to capture and explain the physics that underlies the charge transport mechanism through perylene diimide aggregates.
Fil: Medrano, Carlos Raúl. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Oviedo, María Belén. University of California; Estados Unidos. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Sanchez, Cristian Gabriel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
description The rational design of new materials as prototype systems for organic solar cells remains challenging. Perylene diimide has emerged as a promising material to replace fullerene derivatives because of its synthetic flexibility, leading to the manipulation of their optical properties. As a result of their fused aromatic core that favors π-π stacking interactions, the aggregation of these molecules can reach highly ordered nanostructures as one-dimensional nanofibers, with a fast photoinduced charge transfer mechanism. In this article, we present an atomistic description of the photoexcited exciton dynamics in noncovalently bonded perylene diimides by time integration of the electron density in the presence of external time varying electric fields. We show that our approach is able to capture and explain the physics that underlies the charge transport mechanism through perylene diimide aggregates.
publishDate 2016
dc.date.none.fl_str_mv 2016-05-11
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/54895
Medrano, Carlos Raúl; Oviedo, María Belén; Sanchez, Cristian Gabriel; Photoinduced charge-transfer dynamics simulations in noncovalently bonded molecular aggregates; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 18; 22; 11-5-2016; 14840-14849
1463-9076
1463-9084
CONICET Digital
CONICET
url http://hdl.handle.net/11336/54895
identifier_str_mv Medrano, Carlos Raúl; Oviedo, María Belén; Sanchez, Cristian Gabriel; Photoinduced charge-transfer dynamics simulations in noncovalently bonded molecular aggregates; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 18; 22; 11-5-2016; 14840-14849
1463-9076
1463-9084
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1039/C6CP00231E
info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/content/articlelanding/2016/cp/c6cp00231e/unauth#!divAbstract
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.13397

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