Adhesion and electronic structure of graphene on hexagonal boron nitride substrates: First-principles investigation within the random phase approximation

By B. Sachs, T. Wehling, M. Katsnelson, A. Lichtenstein. 2011

224 citations recorded by the source corpus.

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 moir\'e 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 moir\'e structures are discussed. We find that the absolute band gaps in the moir\'e 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 STM experiments.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/7e6afa58eda103a471d606cd05f009907eeffc41

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In Atomic and Molecular Physics, and Optics

In Materials Chemistry

Citations in the corpus

Two-Dimensional Materials for Thermal Management Applications (2018, background): “Although the inconsistency is dominantly attributed to experimental uncertainties for different measurement methods and variation in sample quality difference, it is still intriguing to explore intrinsic thermal transport properties from the perspective of lattice configurations at the interface.(10”
Field-Effect Tunneling Transistor Based on Vertical Graphene Heterostructures (2011, background): “There are several possible mechanisms for elastic scattering at the interface and, in particular, unavoidable fluctuations of the mass term due to the lattice mismatch (32).”
Interlayer interaction in general incommensurate atomic layers (2015, background): “The electronic structure in graphene-hBN system was theoretically studied [22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35], and the recent transport measurements revealed remarkable effects such as the formation of mini-Dirac bands and the fractal subband structure in magnetic fields [36, 18”