Adhesion and Reconstruction of Graphene/Hexagonal Boron Nitride Heterostructures: A Quantum Monte Carlo Study.

ABSTRACT: We investigate interlayer adhesion and relaxation at interfaces between graphene and hexagonal boron nitride (hBN) monolayers in van der Waals heterostructures. The adhesion potential between graphene and hBN is calculated as a function of local lattice offset using diffusion quantum Monte Carlo methods, which provide an accurate treatment of van der Waals interactions. Combining the adhesion potential with elasticity theory, we determined the relaxed structures of graphene and hBN layers at interfaces, finding no metastable structures. The adhesion potential is well described by simple Lennard-Jones pair potentials that we parametrize using our quantum Monte Carlo data. Encapsulation of graphene between near-aligned crystals of hBN gives rise to a moiré pattern whose period is determined

SUBMITTER: Szyniszewski M 

PROVIDER: S-EPMC11841029 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature