Interlayer Potential for Graphene/h-BN Heterostructures

  Tal Maaravi  ,  Itai Leven  ,  Ido Azuri  ,  Leeor Kronik  ,  Oded Hod  
Tel Aviv University

The two dimensional heterostructure formed of graphene and hexagonal boron nitride (h-BN) exhibits rich physical properties and plays a central role in the field of nanotribology. In this study, a new interlayer force-field for layered graphene and h-BN based structures is presented. The force-field contains two terms representing the interlayer attraction due to dispersive interactions, and repulsion due to anisotropic overlaps of electron clouds. With appropriate parameterization against reference binding and sliding energy profiles obtained from density functional theory using a screened exchange hybrid functional augmented by a many-body dispersion treatment of long-range correlation, the potential is able to simultaneously capture well the binding and lateral sliding energies of planar h-BN and graphene based dimer systems. Furthermore, the transferability of the potential to multi-layerd systems is demonstrated by considering the binding energy of bulk graphene/h-BN alternating stacks. The new developed force field thus enables the accurate and efficient modeling of the structural, mechanical, tribological, and dynamic properties of layered heterostructures based on graphene and h-BN.