Abstract
A density functional theory based semiempirical van der Waals (vdW) method with dielectric functions being incorporated is developed for two-dimensional materials. The coefficients of interatomic pairwise potentials are derived from atomic polarizabilities obtained via a Clausius-Mossotti relation dedicated for layered crystals. The method not only can efficiently describe the dispersion energy for a range of planar graphene-like materials at nearly the same accuracy as the adiabatic connection fluctuation-dissipation theorem, but also rationalizes experimentally measured relative interfacial strengths of heterostructures and interlayer registry of hexagonal boron nitride that have plagued other vdW methods.
- Received 30 May 2019
- Revised 15 December 2019
DOI:https://doi.org/10.1103/PhysRevB.101.045428
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