Ab initio studies of electronic and optical properties of graphene and graphene-BN interface

Yelgel C., Srivastava G. P.

APPLIED SURFACE SCIENCE, vol.258, no.21, pp.8338-8342, 2012 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 258 Issue: 21
  • Publication Date: 2012
  • Doi Number: 10.1016/j.apsusc.2012.03.167
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.8338-8342
  • Keywords: Graphene, Bilayer graphene, Trilayer graphene, Graphene-BN interface, Effective mass, Density of states, Pseudopotential theory, Density functional theory, GRAPHITE, BANDGAP
  • Recep Tayyip Erdoğan University Affiliated: No


Atomic geometry, electronic states, and optical transitions for isolated monolayer, bilayer and trilayer graphene, and graphene grown on ultra-thin layers of hexagonal boron nitride (h-BN) have been studied theoretically by using the density functional theory and the planewave pseudopotential method. For monolayer graphene, the dispersion curve near the K point is linear with Dirac electron's speed of 0.9 x 10(6) m/s. For bilayer graphene the lowest unoccupied energy band is characterised by a mixture of linear and quadratic behaviours, with a relative effective mass of 0.023. For trilayer graphene there are overlapping electron and hole bands near the Fermi level, with a relative electron effective mass of 0.0541. For a monolayer graphene on monolayer h-BN substrate, a small band gap of 57 meV is established. At Brillouin zone centre, the theoretically obtained direct transition of 6.3 eV for graphene is reduced to 5.7 eV for graphene/h-BN. Results are also presented for the interface between graphene and a multilayer h-BN. (c) 2012 Elsevier B.V. All rights reserved.