The potential for fast van der Waals computations and the study of wetting properties for layered materials

Computation of the van der Waals (vdW) interactions plays a crucial role in the study of layered materials. The adiabatic-connection fluctuation-dissipation theorem within random phase approximation (ACFDT-RPA) has been empirically reported to be the most accurate of commonly used methods, but it is limited to small systems due to its computational complexity. Without a computationally tractable vdW correction, fictitious strains are often introduced in the study of multilayer heterostructures. We employed for the first time a defined Lifshitz model to provide the vdW potentials within 8-20% of the ACFDT-RPA calculations for a spectrum of layered materials orders of magnitude faster than the ACFDT-RPA for representative layered material structures. Using this fast Lifshitz model, we studied wetting properties of layered materials: graphite and MoS₂. We find that the water contact angle of the layered materials changes with different airborne contaminants present, which theoretically demonstrates the effect of contamination on wettability of layered materials.