Interlayer interaction, shear vibrational mode, and tribological properties of two-dimensional bilayers with a commensurate moir\'e pattern

TL;DR

This study calculates the potential energy surface of twisted bilayer graphene with commensurate moiré patterns, deriving an analytical model that links interlayer interactions to physical properties like shear mode frequency and superlubricity.

Contribution

It introduces an analytical expression for the interlayer potential energy surface of twisted bilayer graphene, connecting physical properties to the PES amplitude and suggesting robustness of superlubricity.

Findings

PES amplitude decreases exponentially with moiré pattern size.

Derived analytical expression approximates PES with 1% accuracy.

Potential for macroscopic superlubricity in twisted graphene bilayers.

Abstract

The potential energy surface (PES) of interlayer interaction of infinite twisted bilayer graphene is calculated for a set of commensurate moir\'e patterns using the registry-dependent Kolmogorov-Crespi empirical potential. The calculated PESs have the same shape for all considered moir\'e patterns with the unit cell size of the PES which is inversely related to the unit cell size of the moir\'e pattern. The amplitude of PES corrugations is found to decrease exponentially upon increasing the size of the moir\'e pattern unit cell. An analytical expression for such a PES including the first Fourier harmonics compatible with the symmetries of both layers is derived. It is shown that the calculated PESs can be approximated by the derived expression with the accuracy within 1%. This means that different physical properties associated with relative in-plane motion of graphene layers are interrelated and can be expressed analytically as functions of the amplitude of PES corrugations. In this way, we obtain the shear mode frequency, shear modulus, shear strength and barrier for relative rotation of the commensurate twisted layers to a fully incommensurate state for the considered moir\'e patterns. This barrier may possibly lead to the macroscopic robust superlubricity for twisted graphene bilayer with a commensurate moir\'e pattern. The conclusions made should be valid for diverse 2D systems of twisted commensurate layers.