Evolution of dirac cone in disclinated graphene

MA Rozhkov, AL Kolesnikova, I Hussainova… - Reviews on Advanced …, 2018 - degruyter.com
MA Rozhkov, AL Kolesnikova, I Hussainova, MA Kaliteevskii, TS Orlova, YY Smirnov…
Reviews on Advanced Materials Science, 2018degruyter.com
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 …
Abstract
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.
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