Structural and electronic properties of multilayer graphene on monolayer hexagonal boron nitride/nickel (111) interface system: A van der Waals density functional study

Yelgel C.

JOURNAL OF APPLIED PHYSICS, vol.119, no.6, 2016 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 119 Issue: 6
  • Publication Date: 2016
  • Doi Number: 10.1063/1.4941552
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Recep Tayyip Erdoğan University Affiliated: Yes


The structural and electronic properties of multilayer graphene adsorbed on monolayer hexagonal boron nitride (h-BN)/Ni(111) interface system are investigated using the density functional theory with a recently developed non-local van der Waals density functional (rvv10). The most energetically favourable configuration for a monolayer h-BN/Ni(111) interface is found to be N atom atop the Ni atoms and B atom in fcc site with the interlayer distance of 2.04 angstrom and adsorption energy of 302 meV/BN. Our results show that increasing graphene layers on a monolayer h-BN/Ni(111) interface leads to a weakening of the interfacial interaction between the monolayer h-BN and Ni(111) surface. The adsorption energy of graphene layers on the h-BN/Ni(111) interface is found to be in the range of the 50-120 meV/C atom as the vertical distance from h-BN to the bottommost graphene layers decreases. With the adsorption of a multilayer graphene on the monolayer h-BN/Ni(111) interface system, the band gap of 0.12 eV and 0.25 eV opening in monolayer graphene and bilayer graphene near the K point is found with an upward shifting of the Fermi level. However, a stacking-sensitive band gap is opened in trilayer graphene. We obtain the band gap of 0.35 eV close to the K point with forming a Mexican hat band structure for ABC-stacked trilayer graphene. (C) 2016 AIP Publishing LLC.