Molecular potentials for 2D molybdenum disulphide: transferability and performance

TL;DR

This paper evaluates various molecular potentials' ability to accurately reproduce the structural, mechanical, and phonon properties of 2D molybdenum disulphide polymorphs, using DFT and molecular statics methods.

Contribution

It provides a systematic comparison of multiple molecular potentials' transferability and performance for modeling 2D MoS2 polymorphs.

Findings

Different potentials vary in accuracy for structural properties.

Some potentials accurately predict phonon dispersion.

Performance varies across polymorphs and properties.

Abstract

An ability of different molecular potentials to reproduce the properties of 2D molybdenum disulphide polymorphs is examined. Structural and mechanical properties, as well as phonon dispersion of the 2H, 1T and 1T' single-layer MoS2 (SL MoS2) phases, were obtained using density functional theory (DFT) and molecular statics calculations (MS) with Stillinger-Weber, REBO, SNAP, and ReaxFF potentials. Quantitative systematic comparison and discussion of the results obtained are reported.