On the Elastic Properties and Fracture Patterns of MoX2 (X = S, Se, Te) Membranes: A Reactive Molecular Dynamics Study

TL;DR

This study uses reactive molecular dynamics simulations to analyze the elastic behavior and fracture mechanisms of MoX2 membranes, revealing phase-dependent stability and tensile strength variations among different TMDs.

Contribution

It provides detailed atomistic insights into the fracture patterns and elastic properties of MoX2 membranes in different phases, which was previously not comprehensively understood.

Findings

Fracture occurs via fast crack propagation and abrupt rupture.

1T phase reduces structural stability compared to 2H phase.

2H-MoSe2 exhibits the highest tensile strength of 25.98 GPa.

Abstract

We carried out fully-atomistic reactive molecular dynamics simulations to study the elastic properties and fracture patterns of transition metal dichalcogenide (TMD) MoX2 (X=S, Se, Te) membranes, in their 2H and 1T phases, within the framework of the Stillinger-Weber potential. Results showed that the fracture mechanism of these membranes occurs through a fast crack propagation followed by their abrupt rupture into moieties. As a general trend, the translated arrangement of the chalcogen atoms in the 1T phase contributes to diminishing their structural stability when contrasted with the 2H one. Among the TMDs studied here, 2H-MoSe2 has a higher tensile strength (25.98 GPa).