Lattice matching and electronic structure of finite-layer graphene/h-BN thin films

Yuki Sakai, Susumu Saito, and Marvin L. Cohen
Phys. Rev. B 89, 115424 – Published 17 March 2014

Abstract

We have done a study of graphene/hexagonal boron nitride (h-BN) thin films within the framework of density functional theory, and find that the interlayer interaction energy of a graphene/h-BN monolayer thin film is inversely proportional to the layer number. This analysis based on a method which simulates the interlayer interactions in lattice-mismatched thin films shows that thin films with four or more layers can have stable lattice-matched stacking geometries. We find that the maximum value of the band gap of the lattice-matched thin films having the same layer number, but different stacking sequences, decreases with respect to the layer number, even though one can consider several different stable stacking sequences of these feasible lattice-matched thin films. In addition, the band gap can be tuned by using an external electric field. We also propose six-layer graphene/h-BN bilayer thin films with 99-meV band gap or graphenelike linear dispersion depending on the stacking sequences.

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  • Received 28 December 2013

DOI:https://doi.org/10.1103/PhysRevB.89.115424

©2014 American Physical Society

Authors & Affiliations

Yuki Sakai1,2, Susumu Saito1,3, and Marvin L. Cohen2,4

  • 1Department of Physics, Tokyo Institute of Technology, 2-12-1 Oh-okayama, Tokyo 152-8551, Japan
  • 2Department of Physics, University of California, Berkeley, California 94720, USA
  • 3International Research Center for Nanoscience and Quantum Physics, Tokyo Institute of Technology, 2-12-1 Oh-okayama, Tokyo 152-8551, Japan
  • 4Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA

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Issue

Vol. 89, Iss. 11 — 15 March 2014

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