Adhesion and electronic structure of graphene on hexagonal boron nitride substrates

  • Sachs B
  • Wehling T
  • Katsnelson M
 et al. 
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We investigate the adsorption of graphene sheets on h-BN substrates by means of first-principles calculations in the framework of adiabatic connection fluctuation-dissipation theory in the random-phase approximation. We obtain adhesion energies for different crystallographic stacking configurations and show that the interlayer bonding is due to long-range van der Waals forces. The interplay of elastic and adhesion energies is shown to lead to stacking disorder and moire structures. Band-structure calculations reveal substrate induced mass terms ´ in graphene, which change their sign with the stacking configuration. The dispersion, absolute band gaps, and the real-space shape of the low-energy electronic states in the moire structures are discussed. We find that the ´ absolute band gaps in the moire structures are at least an order of magnitude smaller than the maximum local ´ values of the mass term. Our results are in agreement with recent scanning tunneling microscopy experiments

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  • B. Sachs

  • T. O. Wehling

  • M. I. Katsnelson

  • A. I. Lichtenstein

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