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Electron transport study on functionalized armchair graphene nanoribbons: DFT calculations

dc.contributor.authorGracia Espino, Edgar Eduardo
dc.contributor.authorLópez Urías, Florentino
dc.contributor.authorTerrones Maldonado, Humberto
dc.contributor.authorTerrones Maldonado, Mauricio
dc.contributor.editorRoyal Society of Chemistry
dc.date.accessioned2018-04-03T19:23:30Z
dc.date.available2018-04-03T19:23:30Z
dc.date.issued2016
dc.identifier.citationRSC Adv., 2016,6, 21954-21960
dc.identifier.urihttp://hdl.handle.net/11627/3818
dc.description.abstract"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."
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject.classificationQUÍMICA
dc.titleElectron transport study on functionalized armchair graphene nanoribbons: DFT calculations
dc.typearticle
dc.identifier.doihttps://doi.org/10.1039/C5RA25278D
dc.rights.accessAcceso Abierto


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Attribution-NonCommercial-NoDerivatives 4.0 Internacional
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivatives 4.0 Internacional