Interlayer Potential for Homogeneous Graphene and Hexagonal Boron Nitride Systems: Reparametrization for Many-Body Dispersion Effects

Abstract

A new parametrization of the anisotropic interlayer potential for hexagonal boron nitride (h-BN ILP) is presented. The force-field is benchmarked against density functional theory calculations of several dimer systems within the Heyd-Scuseria-Ernzerhof hybrid density functional approximation, corrected for many-body dispersion effects. The latter, more advanced method for treating dispersion, is known to produce binding energies nearly twice as small as those obtained with pairwise correction schemes, used for an earlier ILP parametrization. The new parametrization yields good agreement with the reference calculations to within ∼1 and ∼0.5 meV/atom for binding and sliding energies, respectively. For completeness, we present a complementary parameter set for homogeneous graphitic systems. Together with our previously suggested ILP parametrization for the heterogeneous graphene/h-BN junction, this provides a powerful tool for consistent simulation of the structural, mechanical, tribological, and heat transport properties of both homogeneous and heterogeneous layered structures based on graphene and h-BN.