Van der Waals interlayer potential of graphitic structures: from Lennard-Jones to Kolmogorov-Crespy and Lebedeva models

TL;DR

This paper compares various phenomenological models for the interlayer potential of graphitic structures, highlighting the Kolmogorov-Crespy model as the most suitable and proposing a fast numerical method for property estimation.

Contribution

It introduces a comprehensive comparison of interlayer potential models and proposes a new efficient numerical approach for studying van der Waals heterostructures.

Findings

Kolmogorov-Crespy model aligns well with experimental data

A simple numerical method for property estimation is proposed

Model parameters can be optimized for accurate predictions

Abstract

The experimental knowledge on interlayer potential of graphenites is summarized and compared with computational results based on phenomenological models. Besides Lennard-Jones approximation, the Mie potential is discussed, Kolmogorov-Crespy model and equation of Lebedeva et al. An agreement is found between a set of reported physical properties of graphite (compressibility along c-axis under broad pressure range, Raman frequencies for bulk shear and breathing modes under pressure, layer binding energies), when a proper choice of model parameters is made. It is argued that the Kolmogorov-Crespy potential is the preferable one for modelling. A simple method of fast numerical modelling, convenient for accurate estimation of all these discussed physical properties is proposed. It is useful in studies of other van der Waals homo/heterostructures.