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

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.

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Cited by in corpus (8)

• Development of a Transferable Reactive Force Field of P/H Systems: Application to the Chemical and Mechanical Properties of Phosphorene
• Strong thermal transport along polycrystalline transition metal dichalcogenides revealed by multiscale modelling for MoS2
• Hydrogenation and defect formation control the strength and ductility of MoS2 nanosheets: Reactive molecular dynamics simulation
• Molecular potentials for 2D molybdenum disulphide: transferability and performance
• Borophene hydride: a stiff 2D material with high thermal conductivity and attractive optical and electronic properties
• On the Elastic Properties and Fracture Patterns of MoX2 (X = S, Se, Te) Membranes: A Reactive Molecular Dynamics Study
• Development and Application of a ReaxFF Reactive Force Field for Ni-Doped MoS${}_2$
• Atomistically-informed continuum modeling and isogeometric analysis of 2D materials over holey substrates