First-principles approach to monitoring the band gap and magnetic state of a graphene nanoribbon via its vacancies

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buir.contributor.authorÇıracı, Salim
buir.contributor.orcidÇıracı, Salim|0000-0001-8023-9860
dc.citation.epage235435-6en_US
dc.citation.issueNumber23en_US
dc.citation.spage235435-1en_US
dc.citation.volumeNumber78en_US
dc.contributor.authorTopsakal, M.en_US
dc.contributor.authorAktürk, E.en_US
dc.contributor.authorSevinçli, H.en_US
dc.contributor.authorÇıracı, Salimen_US
dc.date.accessioned2016-02-08T10:06:25Z
dc.date.available2016-02-08T10:06:25Z
dc.date.issued2008en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractUsing first-principles plane-wave calculations we predict that electronic and magnetic properties of graphene nanoribbons can be modified by the defect-induced itinerant states. Structure optimization gives rise to significant reconstruction of atomic structure, which is in good agreement with transmission electron microscope images. The band gaps of armchair nanoribbons can be modified by hydrogen-saturated holes. The band-gap changes depend on the width of the ribbon as well as on the position of the hole relative to the edges of the ribbon. Defects due to periodically repeating vacancy or divacancies induce metallization as well as magnetization in nonmagnetic semiconducting nanoribbons due to the spin polarization of local defect states. Antiferromagnetic ground state of semiconducting zigzag ribbons can change to ferrimagnetic state upon creation of vacancy defects, which reconstruct and interact with edge states. Even more remarkable is that all these effects of vacancy defects are found to depend on their geometry and position relative to the edges. It is shown that these effects can, in fact, be realized without really creating defects.en_US
dc.identifier.doi10.1103/PhysRevB.78.235435en_US
dc.identifier.issn1098-0121
dc.identifier.urihttp://hdl.handle.net/11693/22912
dc.language.isoEnglishen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.isversionofhttp://dx.doi.org/10.1103/PhysRevB.78.235435en_US
dc.source.titlePhysical Review B - Condensed Matter and Materials Physicsen_US
dc.titleFirst-principles approach to monitoring the band gap and magnetic state of a graphene nanoribbon via its vacanciesen_US
dc.typeArticleen_US

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Department of Physics
Institute of Materials Science and Nanotechnology (UNAM)