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dc.contributor.authorSANVITO, STEFANOen
dc.date.accessioned2015-01-12T15:24:13Z
dc.date.available2015-01-12T15:24:13Z
dc.date.issued2013en
dc.date.submitted2013en
dc.identifier.citationA Bilić and S Sanvito, Tailoring highly conductive graphene nanoribbons from small polycyclic aromatic hydrocarbons: a computational study, Journal of Physics: Condensed Matter, 25, 2013, 275301-en
dc.identifier.otherYen
dc.identifier.urihttp://hdl.handle.net/2262/72987
dc.descriptionPUBLISHEDen
dc.description.abstractPyrene, the smallest two-dimensional mesh of aromatic rings, with various terminal thiol substitutions, has been considered as a potential molecular interconnect. Charge transport through two terminal devices has been modeled using density functional theory (with and without self interaction correction) and the non-equilibrium Green's function method. A tetra-substituted pyrene, with dual thiol terminal groups at opposite ends, has been identified as an excellent candidate, owing to its high conductance, virtually independent of bias voltage. The two possible extensions of its motif generate two series of graphene nanoribbons, with zigzag and armchair edges and with semimetallic and semiconducting electron band structure, respectively. The effects related to the wire length and the bias voltage on the charge transport have been investigated for both sets. The conductance of the nanoribbons with a zigzag edge does not show either length or voltage dependence, owing to an almost perfect electron transmission with a continuum of conducting channels. In contrast, for the armchair nanoribbons a slow exponential attenuation of the conductance with the length has been found, due to their semiconducting nature.en
dc.format.extent275301en
dc.language.isoenen
dc.relation.ispartofseriesJournal of Physics: Condensed Matteren
dc.relation.ispartofseries25en
dc.rightsYen
dc.subjectGrapheneen
dc.titleTailoring highly conductive graphene nanoribbons from small polycyclic aromatic hydrocarbons: a computational studyen
dc.typeJournal Articleen
dc.contributor.sponsorScience Foundation Ireland (SFI)en
dc.type.supercollectionscholarly_publicationsen
dc.type.supercollectionrefereed_publicationsen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/sanvitosen
dc.identifier.rssinternalid89873en
dc.identifier.doihttp://dx.doi.org/10.1088/0953-8984/25/27/275301en
dc.rights.ecaccessrightsopenAccess
dc.contributor.sponsorGrantNumberG20267, G20348en
dc.subject.TCDThemeNanoscience & Materialsen
dc.identifier.rssurihttp://iopscience.iop.org/0953-8984/25/27/275301/en


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