Moire Patterns as a Probe of Interplanar Interactions for Graphene on h-BN

MM van Wijk and A Schuring and MI Katsnelson and A Fasolino, PHYSICAL REVIEW LETTERS, 113, 135504 (2014).

DOI: 10.1103/PhysRevLett.113.135504

By atomistic modeling of moire patterns of graphene on a substrate with a small lattice mismatch, we find qualitatively different strain distributions for small and large misorientation angles, corresponding to the commensurate-incommensurate transition recently observed in graphene on hexagonal BN. We find that the ratio of C-N and C-B interactions is the main parameter determining the different bond lengths in the center and edges of the moire pattern. Agreement with experimental data is obtained only by assuming that the C-B interactions are at least twice weaker than the C-N interactions. The correspondence between the strain distribution in the nanoscale moire pattern and the potential energy surface at the atomic scale found in our calculations makes the moire pattern a tool to study details of dispersive forces in van der Waals heterostructures.

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