  An anisotropic interlayer force field that describes the interlayer
interactions in homogeneous and heterogeneous interfaces of group-VI transition
metal dichalcogenides (MX2 where M = Mo, W and X = S, Se) is presented. The
force field is benchmarked against density functional theory calculations for
bilayer systems within the Heyd-Scuseria-Ernzerhof hybrid density functional
approximation, augmented by a nonlocal many-body dispersion treatment of
long-range correlation. The parametrization yields good agreement with
reference calculations of binding energy curves and sliding potential energy
surfaces. It is found to be transferable to TMD junctions outside the training
set that contain the same atom types. Calculated bulk moduli agree with most
previous dispersion corrected DFT predictions, which underestimate available
experimental values. Calculated phonon spectra of the various junctions under
consideration demonstrate the importance of appropriately treating the
anisotropic nature of layered interfaces. Considering our previous
parameterization for MoS2, the interlayer potential enables accurate and
efficient large-scale simulations of the dynamical, tribological, and thermal
transport properties of a large set of homogeneous and heterogeneous TMD
interfaces.
