Abstract
Many applications of two dimensional (2D) materials are often achieved through strain engineering, which is directly dependent on their in-plane mechanical characteristics. Therefore, understanding the in-plane mechanical characteristics of the 2D monolayers becomes imperative. Nevertheless, direct experimental measurements of in-plane mechanical properties of 2D monolayers face great difficulties due to the issues related to the availability of high-quality 2D materials and sophisticated facilities. As an alternative, numerical simulation has the potential to theoretically predict such properties. This review presents some recent progress in numerically exploring the in-plane mechanical properties of 2D materials, including first-principles density functional theory, force-field based classical molecular dynamics, and the finite-element method. The relevant case studies are provided to describe the applications of these methods along with their pros and cons. We hope that the multiscale simulation methods discussed in this review will inspire new ideas and boost further advances of the computational study on the in-plane mechanical properties of 2D materials.
Highlights
The discovery of graphene through the mechanical exfoliation of bulk graphite opens the eld of two-dimensional (2D) materials.[1]
The pre-strained substrates could enhance the bending limit up to $11%. 2D nanoelectromechanical systems (NEMS) resonators are strongly dependent on their mechanical properties, e.g. Young's modulus, mass density, and resonant frequency.[41]
Overall, numerical modelling approaches with different size and time scales have been developed for evaluating the in-plane mechanical characteristics of 2D monolayers
Summary
The discovery of graphene through the mechanical exfoliation of bulk graphite opens the eld of two-dimensional (2D) materials.[1]. The amount of the load that a material can tolerate before failure The property of a material when the material fractures under stress without exhibiting much elastic deformation or changes in dimension A material's ability to resist signi cant elastic deformation while loading A material's ability to resist various forms of deformation, indentation, and penetration A material's capacity to withstand elastic and plastic deformation without failure A material's capacity to rebound back to their original dimensions a er the deformation or being removed from its load The property difference in terms of the direction or orientation of the material A material's capacity to be stretched due to tensile stress A slow and gradual deformation (or change in dimensions) of materials under a certain applied load in terms of time and temperature A change in shape, volume or area caused by changes in temperature Poisson's ratio de nes the ratio of transverse strain to the axial strain through strain engineering.[48,49] Jiao et al conducted a systematic study to investigate the structural and mechanical properties of TMDs using DFT calculations Their theoretical studies revealed that the 2D TcS2 and TcSe2 monolayers exhibit promise as potential candidates for light harvesting.[50] the analysis of the band alignment relative to the vacuum level showed that the TcSe2 monolayer is potentially plausible for water splitting.
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