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Tight-binding model for opto-electronic properties of penta-graphene nanostructures

dc.creatorBravo S.spa
dc.creatorCorrea J.spa
dc.creatorChico L.spa
dc.creatorPacheco M.spa
dc.date.accessioned2018-10-31T13:44:23Z
dc.date.available2018-10-31T13:44:23Z
dc.date.created2018
dc.identifier.issn20452322
dc.identifier.urihttp://hdl.handle.net/11407/4905
dc.descriptionWe present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory calculations for single-layer penta-graphene, showing a very good global agreement. We apply this parameterization to penta-graphene nanoribbons, achieving an adequate description of quantum-size effects. Additionally, a symmetry-based analysis of the energy band structure and the optical transitions involved in the absorption spectra is introduced, allowing for the interpretation of the optoelectronic features of these systems. © 2018, The Author(s).spa
dc.language.isoeng
dc.publisherNature Publishing Groupspa
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85050597270&doi=10.1038%2fs41598-018-29288-8&partnerID=40&md5=af41a94d53ed2d0bc22d7c06fa3c9274spa
dc.sourceScopusspa
dc.titleTight-binding model for opto-electronic properties of penta-graphene nanostructuresspa
dc.typeArticleeng
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.publisher.programCiencias Básicasspa
dc.contributor.affiliationBravo, S., Universidad Técnica Federico Santa María;Correa, J., Universidad de Medellín;Chico, L., Instituto de Ciencia de Materiales de Madrid (ICMM); Consejo Superior de Investigaciones Científicas (CSIC);Pacheco, M., Universidad Técnica Federico Santa Maríaspa
dc.identifier.doi10.1038/s41598-018-29288-8
dc.relation.citationvolume8
dc.relation.citationissue1
dc.publisher.facultyFacultad de Ciencias Básicasspa
dc.relation.ispartofesScientific Reportsspa
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