Mechanical response of all-MoS2 single-layer hetrostructures: A ReaxFF investigation

TL;DR

This study uses reactive molecular dynamics simulations to explore the mechanical properties of all-MoS2 single-layer heterostructures, revealing their potential as strong, flexible, and electronically tunable 2D materials.

Contribution

It provides the first detailed computational analysis of the mechanical behavior of all-MoS2 heterostructures at room temperature.

Findings

Pristine 2H MoS2 results agree with experiments and first-principles predictions.

Direction-dependent mechanical properties characterized for 2H and 1T phases.

Heterostructures exhibit strong, flexible, and tunable electronic properties.

Abstract

Molybdenum disulfide (MoS2) is a highly attractive 2D material due to its interesting electronic properties. Recent experimental advances confirm the possibility of further tuning the electronic properties of MoS2 through the fabrication of single-layer heterostructures consisting of semiconducting (2H) and metallic (1T) MoS2 phases. Nonetheless, despite significant technological and scientific interest, there is currently limited information concerning the mechanical properties of these heterostructure systems. This investigation aims to extend our understanding of the mechanical properties of all-MoS2 single-layer structures at room temperature. This goal was achieved by performing extensive classical molecular dynamics simulations using a recently developed RexFF forcefield. We first studied the direction dependent mechanical properties of defect-free 2H and 1T phases. Our modelling results for pristine 2H MoS2 were found to be in good agreement with the experimental tests and first-principles theoretical predictions. We also discuss the mechanical response of 2H/1T single layer heterostructures. Our reactive molecular dynamics results suggest all-MoS2 heterostructures as suitable candidates to provide a strong and flexible material with tuneable electronic properties.