Evolution of Dirac Cone in Disclinated Graphene

Graphene crystals, containing arrays of disclination defects, are modeled and their energies are calculated using molecular dynamics (MD) simulation technique. Two cases are analyzed in details: (i) pseudo-graphenes, which contain the alternating sign disclination ensembles and (ii) graphene with pe...

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Bibliographic Details
Published in:	Reviews on advanced materials science Vol. 57; no. 2; pp. 137 - 142
Main Authors:	Rozhkov M.A., Kolesnikova A.L., Hussainova I., Kaliteevskii M.A., Orlova T.S., Smirnov Yu.Yu, Yasnikov I.S., Zhigilei L.V., Bougrov V.E., Romanov A.E.
Format:	Journal Article
Language:	English
Published:	De Gruyter 01-07-2018
Online Access:	Get full text
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Summary:	Graphene crystals, containing arrays of disclination defects, are modeled and their energies are calculated using molecular dynamics (MD) simulation technique. Two cases are analyzed in details: (i) pseudo-graphenes, which contain the alternating sign disclination ensembles and (ii) graphene with periodic distribution of disclination quadrupoles. Electronic band structures of disclinated graphene crystals are calculated in the framework of density functional theory (DFT) approach. The evolution of the Dirac cone and magnitude of band gap in the band structure reveal a dependence on the density of disclination quadrupoles and alternating sign disclinations. The electronic properties of graphene with disclination ensembles are discussed.
ISSN:	1605-8127
DOI:	10.1515/rams-2018-0057