Characterization of the mechanical properties of monolayer molybdenum disulfide nanosheets using first principles

Abstract

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. Copyright © 2013 by ASME.