Anisotropic Interlayer Force Field for Heterogeneous\nInterfaces of Graphene and h‑BN with Transition Metal Dichalcogenides

An anisotropic interlayer\npotential (ILP), designed to describe\nthe interlayer interaction in graphene/MX<sub>2</sub> and h-BN/MX<sub>2</sub> (M = Mo, W; X = S, Se) heterostructures, is presented. The\nILP is parametrized against density functional theory (DFT) calculations\nwithin the Perdew–Burke–Ernzerhof (PBE) generalized-gradient\napproximation, augmented by nonlocal many-body dispersive (MBD-NL)\ninteractions. The parametrized force field demonstrates excellent\nagreement with the DFT reference data of binding energy curves and\nsliding energy surfaces across all heterostructures considered. The\ntransferability of the developed ILP is demonstrated for the phenalenyl\n(C<sub>13</sub>H<sub>9</sub>)/MoS<sub>2</sub> and B<sub>7</sub>N<sub>6</sub>H<sub>9</sub>/MoS<sub>2</sub> interfaces, which are outside\nthe training set. The force field is then used to study equilibrium\ninterlayer distances, bulk moduli, and phonon spectra by means of\nmolecular dynamics simulations.