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Technical Brief

Characterization of the Mechanical Properties of Monolayer Molybdenum Disulfide Nanosheets Using First Principles

[+] Author and Article Information
R. Ansari

Department of Mechanical Engineering,
University of Guilan,
P.O. Box 3756,
Rasht, Iran
e-mail: r_ansari@guilan.ac.ir

S. Malakpour, S. Ajori

Department of Mechanical Engineering,
University of Guilan,
P.O. Box 3756,
Rasht, Iran

M. Faghihnasiri

Department of Physics,
University of Guilan,
P.O. Box 1914,
Rasht, Iran

1Corresponding author.

Manuscript received July 15, 2013; final manuscript received December 5, 2013; published online January 29, 2014. Assoc. Editor: Abraham Wang.

J. Nanotechnol. Eng. Med 4(3), 034501 (Jan 29, 2014) (4 pages) Paper No: NANO-13-1041; doi: 10.1115/1.4026207 History: Received July 15, 2013; Revised December 05, 2013

Recently, synthesized inorganic two-dimensional monolayer nanostructures are very promising to be applied in electronic devices. This article explores the mechanical properties of a monolayer molybdenum disulfide (MoS2) including Young's bulk and shear moduli and Poisson's ratio by applying density functional theory (DFT) calculation based on the generalized gradient approximation (GGA). The results demonstrate that the elastic properties of MoS2 nanosheets are less than those of graphene and hexagonal boron-nitride (h-BN) nanosheets. However, their Poisson's ratio is found to be higher than that of graphene and h-BN nanosheet. It is also observed that due to the special structure of MoS2, the thickness of nanosheet changes when the axial strain is applied.

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Figures

Grahic Jump Location
Fig. 1

Monolayer MoS2 nanosheet, (a) isometric view and (b) top view

Grahic Jump Location
Fig. 2

Mo–S bonds with defined parameters

Grahic Jump Location
Fig. 3

Variation of strain energy with uniaxial strain

Grahic Jump Location
Fig. 4

Variation of strain energy with biaxial strain

Grahic Jump Location
Fig. 5

Schematic representation of applied shear strain

Grahic Jump Location
Fig. 6

Variation of strain energy with shear strain

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