Ab initio study of Ru-terminated and Ru-doped armchair graphene nanoribbons

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buir.contributor.authorÖzbay, Ekmel
buir.contributor.orcidÖzbay, Ekmel|0000-0003-2953-1828
dc.citation.epage2300en_US
dc.citation.issueNumber18en_US
dc.citation.spage2295en_US
dc.citation.volumeNumber110en_US
dc.contributor.authorSarikavak-Lisesivdin, B.en_US
dc.contributor.authorLisesivdin, S. B.en_US
dc.contributor.authorÖzbay, Ekmelen_US
dc.date.accessioned2016-02-08T09:45:06Z
dc.date.available2016-02-08T09:45:06Z
dc.date.issued2012en_US
dc.departmentNanotechnology Research Center (NANOTAM)en_US
dc.departmentDepartment of Physicsen_US
dc.departmentDepartment of Electrical and Electronics Engineeringen_US
dc.description.abstractWe investigate the effects of ruthenium (Ru) termination and Ru doping on the electronic properties of armchair graphene nanoribbons (AGNRs) using first-principles methods. The electronic band structures, geometries, density of states, binding energies, band gap information, and formation energies of related structures are calculated. It is well founded that the electronic properties of the investigated AGNRs are highly influenced by Ru termination and Ru doping. With Ru termination, metallic band structures with quasi-zero-dimensional, one-dimensional and quasi-one-dimensional density of states (DOS) behavior are obtained in addition to dominant one-dimensional behavior. In contrast to Ru termination, Ru doping introduces small but measurable (12.4 to 89.6meV) direct or indirect band gaps. These results may present an additional way to produce tunable band gaps in AGNRs.en_US
dc.identifier.doi10.1080/00268976.2012.678905en_US
dc.identifier.issn0026-8976
dc.identifier.urihttp://hdl.handle.net/11693/21350
dc.language.isoEnglishen_US
dc.publisherTaylor and Francisen_US
dc.relation.isversionofhttp://dx.doi.org/10.1080/00268976.2012.678905en_US
dc.source.titleMolecular Physicsen_US
dc.subjectDopingen_US
dc.subjectPassivationen_US
dc.subjectRutheniumen_US
dc.subjectTerminationen_US
dc.subjectAb initio studyen_US
dc.subjectArmchair graphene nanoribbonsen_US
dc.subjectDensity of stateen_US
dc.subjectElectronic band structureen_US
dc.subjectFirst principles methoden_US
dc.subjectFormation energiesen_US
dc.subjectIndirect band gapen_US
dc.subjectQuasi-one-dimensionalen_US
dc.subjectRu-dopingen_US
dc.subjectterminationen_US
dc.subjectTunable Band-gapen_US
dc.subjectBinding energyen_US
dc.subjectDopingen_US
dc.subjectEnergy gapen_US
dc.subjectGrapheneen_US
dc.subjectLithium compoundsen_US
dc.subjectNanostructuresen_US
dc.subjectPassivationen_US
dc.subjectRutheniumen_US
dc.subjectElectronic propertiesen_US
dc.titleAb initio study of Ru-terminated and Ru-doped armchair graphene nanoribbonsen_US
dc.typeArticleen_US
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