High-Throughput Calculation of Interlayer van der Waals Forces Validated with Experimental Measurements

Interlayer van der Waals interactions play an important role in two-dimensional (2D) materials on various occasions. The interlayer binding force is often directly measured and is considered more closely related to the exfoliation condition. However, a binding force database from accurate theoretical calculations does not yet exist. In this work, the critical interlayer binding force and energy are directly calculated for 230 2D materials, which exhibit divergent trends. A linear relationship that links the two quantities with the equilibrium interlayer distance is found and checked. Experiments are carried out for three different materials using atomic force microscopy. The measured forces show a consistent trend with the calculated results, and the estimated binding strengths are of the same order of magnitude as the predicted values. Our work can provide a reliable reference for interlayer adhesion studies and help establish accurate models of exfoliation processes.