Rippling, buckling and melting of single- and multi-layer MoS${}_2$

Abstract

Large-scale atomistic simulations using the reactive empirical bond order force field approach is implemented to investigate thermal and mechanical properties of single-layer (SL) and multi-layer (ML) molybdenum disulfide (MoS${}_2$). The amplitude of the intrinsic ripples of SL-MoS${}_2$ are found to be smaller than those exhibited by graphene (GE). Furthermore, because of the van der Waals interaction between layers, the out-of-plane thermal fluctuations of ML-MoS${}_2$ decreases rapidly with increasing number of layers. This trend is confirmed by the buckling transition due to uniaxial stress which occurs for a significantly larger applied tension as compared to graphene. For SL-MoS${}_2$, the melting temperature is estimated to be 3700~K which occurs through dimerization followed by the formation of small molecules consisting of 2 to 5 atoms. When different types of vacancies are inserted in the SL-MoS${}_2$ it results in a decrease of both the melting temperature as well as the stiffness.

arXiv comment8 pages, 9 figures

References in corpus (21)

• Atomically thin MoS2: A new direct-gap semiconductor
• Grains and grain boundaries in highly crystalline monolayer molybdenum disulfide
• Vapor Phase Growth and Grain Boundary Structure of Molybdenum Disulfide Atomic Layers
• How does quantum confinement influence the electronic structure of transition metal sulfides TmS2
• Intrinsic ripples in graphene
• Local strain engineering in atomically thin MoS2
• Two-dimensional transition metal dichalcogenides under electron irradiation: defect production and doping
• Lattice Vibrational Modes and Phonon Thermal Conductivity of Monolayer MoS2
• Molecular Dynamics Simulations of Single-Layer Molybdenum Disulphide (MoS2): Stillinger-Weber Parametrization, Mechanical Properties, and Thermal Conductivity
• Control of Radiation Damage in MoS2 by Graphene Encapsulation
• The pristine atomic structure of MoS2 monolayer protected from electron radiation damage by graphene
• Melting of graphene: from two to one dimension
• Thermal properties of fluorinated graphene
• Ab initio study of bilateral doping within the MoS2-NbS2 system
• Thermomechanical properties of a single hexagonal boron nitride sheet
• Graphene nano ribbons subjected to axial stress
• Thermal rippling behavior of graphane
• The Buckling of Single-Layer MoS2 Under Uniaxial Compression
• Effects of static charging and exfoliation of layered crystals
• Buckled circular monolayer graphene: a graphene nano-bowl
• From the 2D graphene honeycomb lattice to 1D nanoribbons: dimensional crossover signals in the structural thermal fluctuations

Cited by in corpus (5)

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• Delineating the role of ripples on thermal expansion of honeycomb materials:graphene, 2D-h-BN and monolayer(ML)-MoS2
• A study of electron and thermal transport in layered Titanium disulphide single crystals
• Thermomechanical Insight into the Stability of Nanoporous Graphene Membranes
• Buckling in a rotationally invariant spin-elastic model