Electron transport study on functionalized armchair graphene nanoribbons: DFT calculations

"Quantum transport studies are performed on doped and functionalized 8- and 11-armchair graphene nanoribbons (aGNRs) by means of density functional theory. Substitutional doping is performed by introducing boron, nitrogen, oxygen, silicon, phosphorus, and sulfur atoms within the lattice of the...

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Autores: EDGAR EDUARDO GRACIA ESPINO, FLORENTINO LOPEZ URIAS, Humberto Terrones, Mauricio Terrones
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2016
País:México
Institución:Instituto Potosino de Investigación Científica y Tecnológica
Repositorio:Repositorio Institucional del IPICYT
OAI Identifier:oai:ipicyt.repositorioinstitucional.mx:1010/1434
Acceso en línea:http://ipicyt.repositorioinstitucional.mx/jspui/handle/1010/1434
Access Level:acceso abierto
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info:eu-repo/classification/cti/23
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spelling Electron transport study on functionalized armchair graphene nanoribbons: DFT calculationsEDGAR EDUARDO GRACIA ESPINOFLORENTINO LOPEZ URIASHumberto TerronesMauricio Terronesinfo:eu-repo/classification/cti/2info:eu-repo/classification/cti/23info:eu-repo/classification/cti/23"Quantum transport studies are performed on doped and functionalized 8- and 11-armchair graphene nanoribbons (aGNRs) by means of density functional theory. Substitutional doping is performed by introducing boron, nitrogen, oxygen, silicon, phosphorus, and sulfur atoms within the lattice of the aGNRs. Other functional groups such as borane, amine, hydroxyl, thiol, silane, silene, phosphine, and phosphorane groups are also introduced at the nanoribbon's edge. The dopant position and the nanoribbon's width strongly influence the current–voltage characteristics, and generally, the narrow 8-aGNRs and edge-doped 11-aGNRs show deteriorated transport properties, mainly due to the formation of irregular edges that create highly localized states disrupting several conducting bands. On the other hand, the inside-doped 11-aGNRs are barely affected, mainly because these systems preserve the edge's structure, thus edge conduction bands still contribute to the electron transport. Our results suggest that wider graphene nanoribbons could be functionalized at the inner sections without significantly compromising their transport characteristics while retaining the chemical reactivity that characterize doped nanocarbons. Such characteristics are highly desirable in fuel cells where doped graphene is used as a catalyst support or as a metal-free catalyst."Royal Society of Chemistry2016info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://ipicyt.repositorioinstitucional.mx/jspui/handle/1010/1434reponame:Repositorio Institucional del IPICYTinstname:Instituto Potosino de Investigación Científica y Tecnológicainstacron:IPICYTinfo:eu-repo/semantics/altIdentifier/DOI/https://doi.org/10.1039/C5RA25278Dcitation:RSC Adv., 2016,6, 21954-21960info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/4.0oai:ipicyt.repositorioinstitucional.mx:1010/14342024-08-28T03:17:40Z
dc.title.none.fl_str_mv Electron transport study on functionalized armchair graphene nanoribbons: DFT calculations
title Electron transport study on functionalized armchair graphene nanoribbons: DFT calculations
spellingShingle Electron transport study on functionalized armchair graphene nanoribbons: DFT calculations
EDGAR EDUARDO GRACIA ESPINO
info:eu-repo/classification/cti/2
info:eu-repo/classification/cti/23
info:eu-repo/classification/cti/23
title_short Electron transport study on functionalized armchair graphene nanoribbons: DFT calculations
title_full Electron transport study on functionalized armchair graphene nanoribbons: DFT calculations
title_fullStr Electron transport study on functionalized armchair graphene nanoribbons: DFT calculations
title_full_unstemmed Electron transport study on functionalized armchair graphene nanoribbons: DFT calculations
title_sort Electron transport study on functionalized armchair graphene nanoribbons: DFT calculations
dc.creator.none.fl_str_mv EDGAR EDUARDO GRACIA ESPINO
FLORENTINO LOPEZ URIAS
Humberto Terrones
Mauricio Terrones
author EDGAR EDUARDO GRACIA ESPINO
author_facet EDGAR EDUARDO GRACIA ESPINO
FLORENTINO LOPEZ URIAS
Humberto Terrones
Mauricio Terrones
author_role author
author2 FLORENTINO LOPEZ URIAS
Humberto Terrones
Mauricio Terrones
author2_role author
author
author
dc.subject.none.fl_str_mv info:eu-repo/classification/cti/2
info:eu-repo/classification/cti/23
info:eu-repo/classification/cti/23
topic info:eu-repo/classification/cti/2
info:eu-repo/classification/cti/23
info:eu-repo/classification/cti/23
description "Quantum transport studies are performed on doped and functionalized 8- and 11-armchair graphene nanoribbons (aGNRs) by means of density functional theory. Substitutional doping is performed by introducing boron, nitrogen, oxygen, silicon, phosphorus, and sulfur atoms within the lattice of the aGNRs. Other functional groups such as borane, amine, hydroxyl, thiol, silane, silene, phosphine, and phosphorane groups are also introduced at the nanoribbon's edge. The dopant position and the nanoribbon's width strongly influence the current–voltage characteristics, and generally, the narrow 8-aGNRs and edge-doped 11-aGNRs show deteriorated transport properties, mainly due to the formation of irregular edges that create highly localized states disrupting several conducting bands. On the other hand, the inside-doped 11-aGNRs are barely affected, mainly because these systems preserve the edge's structure, thus edge conduction bands still contribute to the electron transport. Our results suggest that wider graphene nanoribbons could be functionalized at the inner sections without significantly compromising their transport characteristics while retaining the chemical reactivity that characterize doped nanocarbons. Such characteristics are highly desirable in fuel cells where doped graphene is used as a catalyst support or as a metal-free catalyst."
publishDate 2016
dc.date.none.fl_str_mv 2016
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://ipicyt.repositorioinstitucional.mx/jspui/handle/1010/1434
url http://ipicyt.repositorioinstitucional.mx/jspui/handle/1010/1434
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/DOI/https://doi.org/10.1039/C5RA25278D
citation:RSC Adv., 2016,6, 21954-21960
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-nd/4.0
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-nd/4.0
dc.format.none.fl_str_mv 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:Repositorio Institucional del IPICYT
instname:Instituto Potosino de Investigación Científica y Tecnológica
instacron:IPICYT
instname_str Instituto Potosino de Investigación Científica y Tecnológica
instacron_str IPICYT
institution IPICYT
reponame_str Repositorio Institucional del IPICYT
collection Repositorio Institucional del IPICYT
repository.name.fl_str_mv
repository.mail.fl_str_mv
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