A nonzero gap two-dimensional carbon allotrope from porous graphene

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dc.contributor.authorBrunetto, Gustavo
dc.contributor.authorSantos, Bruno I.
dc.contributor.authorAutreto, Pedro A. S.
dc.contributor.authorMachado, Leonadro D.
dc.contributor.authorDos Santos, Ricardo P. B. [UNESP]
dc.contributor.authorGalvao, Douglas S.
dc.contributor.institutionUniversidade Estadual de Campinas (UNICAMP)
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2014-05-27T11:27:25Z
dc.date.available2014-05-27T11:27:25Z
dc.date.issued2012-12-05
dc.description.abstractGraphene has been one of the hottest topics in materials science in the last years. Because of its special electronic properties graphene is considered one of the most promising materials for future electronics. However, in its pristine form graphene is a gapless semiconductor, which poses some limitations to its use in some transistor electronics. Many approaches have been tried to create, in a controlled way, a gap in graphene. These approaches have obtained limited successes. Recently, hydrogenated graphene-like structures, the so-called porous graphene, have been synthesized. In this work we show, based on ab initio quantum molecular dynamics calculations, that porous graphene dehydrogenation can lead to a spontaneous formation of a nonzero gap two-dimensional carbon allotrope, called biphenylene carbon (BC). Besides exhibiting an intrinsic nonzero gap value, BC also presents well delocalized frontier orbitals, suggestive of a structure with high electronic mobility. Possible synthetic routes to obtain BC from porous graphene are addressed. © 2012 Materials Research Society.en
dc.description.affiliationInstituto de Fisica Gleb Wataghin Universidade Estadual de Campinas, Campinas, SP 13083-970
dc.description.affiliationDepartamento de Fisica IGCE UNESP, Rio Clare, SP, 13506-900
dc.description.affiliationUnespDepartamento de Fisica IGCE UNESP, Rio Clare, SP, 13506-900
dc.format.extent79-84
dc.identifierhttp://dx.doi.org/10.1557/opl.2012.709
dc.identifier.citationMaterials Research Society Symposium Proceedings, v. 1407, p. 79-84.
dc.identifier.doi10.1557/opl.2012.709
dc.identifier.issn0272-9172
dc.identifier.scopus2-s2.0-84870317705
dc.identifier.urihttp://hdl.handle.net/11449/74052
dc.language.isoeng
dc.relation.ispartofMaterials Research Society Symposium Proceedings
dc.relation.ispartofsjr0,139
dc.rights.accessRightsAcesso aberto
dc.sourceScopus
dc.subjectAb initio
dc.subjectBiphenylene
dc.subjectCarbon allotropes
dc.subjectElectronic mobility
dc.subjectFrontier orbitals
dc.subjectGap values
dc.subjectQuantum molecular dynamics
dc.subjectSpontaneous formation
dc.subjectSynthetic routes
dc.subjectCalculations
dc.subjectElectronic properties
dc.subjectMolecular dynamics
dc.subjectTwo dimensional
dc.subjectGraphene
dc.titleA nonzero gap two-dimensional carbon allotrope from porous grapheneen
dc.typeTrabalho apresentado em evento
dcterms.licensehttp://journals.cambridge.org/action/displaySpecialPage?pageId=4676
unesp.campusUniversidade Estadual Paulista (Unesp), Instituto de Geociências e Ciências Exatas, Rio Claropt

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