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dc.contributor.authorBilić, A
dc.contributor.authorSanvito, S
dc.date.accessioned2016-02-28T06:31:05Z
dc.date.available2016-02-28T06:31:05Z
dc.date.issued2013-06-14
dc.identifier.citationBilić A, Sanvito S (2013) Tailoring highly conductive graphene nanoribbons from small polycyclic aromatic hydrocarbons: a computational study. J Phys: Condens Matter 25: 275301. Available: http://dx.doi.org/10.1088/0953-8984/25/27/275301.
dc.identifier.issn0953-8984
dc.identifier.issn1361-648X
dc.identifier.pmid23765375
dc.identifier.doi10.1088/0953-8984/25/27/275301
dc.identifier.urihttp://hdl.handle.net/10754/599860
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. © 2013 IOP Publishing Ltd.
dc.description.sponsorshipThis work was supported by the CSIRO Advanced Materials Transformational Capability Platform. A B thanks CSIRO for support through the Julius Career Award. The use of the NCI National Facility supercomputers at the ANU is gratefully acknowledged. The SMEAGOL project is sponsored by Science Foundation of Ireland (grant no. 07/IN/I945), by KAUST (FIC/2010/08) and by CRANN.
dc.publisherIOP Publishing
dc.titleTailoring highly conductive graphene nanoribbons from small polycyclic aromatic hydrocarbons: a computational study
dc.typeArticle
dc.identifier.journalJournal of Physics: Condensed Matter
dc.contributor.institutionCommonwealth Scientific and Industrial Research Organization, Melbourne, Australia
dc.contributor.institutionTrinity College Dublin, Dublin, Ireland
kaust.grant.numberFIC/2010/08
dc.date.published-online2013-06-14
dc.date.published-print2013-07-10


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