Evolution of Dirac Cone in Disclinated Graphene

M.A. Rozhkov, A.L. Kolesnikova, I. Hussainova, M.A. Kaliteevskii, T.S. Orlova, Yu.Yu. Smirnov, I.S. Yasnikov, L.V. Zhigilei, V.E. Bougrov, A.E. Romanov
2018 Reviews on Advanced Materials Science  
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
more » ... 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.
doi:10.1515/rams-2018-0057 fatcat:hgjtmt5igrg65gz22xksgvfjg4