A Gaussian Treatment for the Friction Issue of Lennard-Jones Potential in Layered Materials: Application to Friction between Graphene, MoS2 and Black Phosphorus

TL;DR

This paper introduces a Gaussian correction to the Lennard-Jones potential to improve the accuracy of frictional property predictions in layered materials like graphene, MoS2, and black phosphorus.

Contribution

It proposes a simple Gaussian supplement to the Lennard-Jones potential, enhancing friction modeling in layered materials with minimal additional parameters.

Findings

More accurate frictional energy calculations for layered materials.

The Gaussian potential improves agreement with experimental data.

Application to various heterostructures demonstrates versatility.

Abstract

The Lennard-Jones potential is widely used to describe the interlayer interactions within layered materials like graphene. However, it is also widely known that this potential strongly underestimates the frictional properties for layered materials. Here we propose to supplement the Lennard-Jones potential by a Gaussian-type potential, which enables more accurate calculations of the frictional properties of two-dimensional layered materials. Furthermore, the Gaussian potential is computationally simple as it introduces only one additional potential parameter that is determined by the interlayer shear mode in the layered structure. The resulting Lennard-Jones-Gaussian potential is applied to compute the interlayer cohesive energy and frictional energy for graphene, MoS2, black phosphorus, and their heterostructures.