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dc.provenanceCONICET-
dc.creatorDalosto, Sergio Daniel-
dc.creatorLevine, Zachary-
dc.date2017-07-06T19:12:06Z-
dc.date2017-07-06T19:12:06Z-
dc.date2008-05-
dc.date2017-06-29T13:36:22Z-
dc.date.accessioned2019-04-29T15:30:41Z-
dc.date.available2019-04-29T15:30:41Z-
dc.date.issued2017-07-06T19:12:06Z-
dc.date.issued2017-07-06T19:12:06Z-
dc.date.issued2008-05-
dc.date.issued2017-06-29T13:36:22Z-
dc.identifierDalosto, Sergio Daniel; Levine, Zachary; Controlling the Band Gap in Zigzag Graphene Nanoribbons with an Electric Field Induced by a Polar Molecule; American Chemical Society; Journal of Physical Chemistry C; 112; 22; 5-2008; 8196-8199-
dc.identifier1932-7447-
dc.identifierhttp://hdl.handle.net/11336/19785-
dc.identifierCONICET Digital-
dc.identifierCONICET-
dc.identifier.urihttp://rodna.bn.gov.ar:8080/jspui/handle/bnmm/295439-
dc.descriptionGraphene nanoribbons with both armchair- and zigzag-shaped hydrogen-passivated edges (AGNR and ZGNR) have band gaps which depend on the width of the ribbon. In particular, a ZGNR has localized electronic states at the edge which decay exponentially toward the center of the ribbon. Interestingly, application of a uniform external electric field (Eext) in the direction perpendicular to the edge of a ZGNR is capable of reducing the band gap for one spin state (beta) and opens the other spin state (alpha). Moreover, for a critical Eext the ZGNR becomes half-metallic. In the case of an 8-chain zigzag ribbon, the critical Eext is 2 V/nm within the local spin density approximation. Motivated by these findings, we study the influence on the gap of the electric field produced by a polar ad-molecule to the surface of an 8-zigzag ribbon. The formula units of the ad-molecules that we studied are NH3(CH)6CO2 and NH3(CH)10CO2. We show that within the generalized gradient approximation the band gap of 0.52 eV without ad-molecule is reduced to 0.27 eV for the beta-spin state and increased to 0.69 eV for the R-spin state. Also, combining the ad-molecule and Eext ) 1 V/nm parallel to the dipole moment of the ad-molecule induces a reduction of the beta-spin band gap and an increase for the R-spin band gap. For Eext ) -1 V/nm, antiparallel to the dipole moment of the ad-molecule, the band gap for both spin states is similar to the case without ad-molecule and Eext. These results suggest possible uses for the graphene nanoribbons as sensors or switching devices.-
dc.descriptionFil: Dalosto, Sergio Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Desarrollo Tecnológico para la Industria Química. Universidad Nacional del Litoral. Instituto de Desarrollo Tecnológico para la Industria Química; Argentina-
dc.descriptionFil: Levine, Zachary. National Institute of Standards and Technology; Estados Unidos-
dc.formatapplication/pdf-
dc.formatapplication/pdf-
dc.languageeng-
dc.publisherAmerican Chemical Society-
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/jp711524y-
dc.relationinfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/jp711524y-
dc.rightsinfo:eu-repo/semantics/restrictedAccess-
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/-
dc.sourcereponame:CONICET Digital (CONICET)-
dc.sourceinstname:Consejo Nacional de Investigaciones Científicas y Técnicas-
dc.sourceinstacron:CONICET-
dc.source.urihttp://hdl.handle.net/11336/19785-
dc.subjectgraphene-
dc.subjectOtras Ciencias Físicas-
dc.subjectCiencias Físicas-
dc.subjectCIENCIAS NATURALES Y EXACTAS-
dc.titleControlling the Band Gap in Zigzag Graphene Nanoribbons with an Electric Field Induced by a Polar Molecule-
dc.typeinfo:eu-repo/semantics/article-
dc.typeinfo:eu-repo/semantics/publishedVersion-
dc.typeinfo:ar-repo/semantics/articulo-
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