Molecular dynamics study on the mechanical properties of multilayer MoS₂ under different potentials

Abstract

Experiments and simulations have shown that molybdenum disulfide (MoS 2 ) has unique mechanical and electrical properties that make it promising for application as a flexible material in microscopic and nanoscopic electronic devices. In this paper, the molecular dynamics method is used to study the mechanical properties of multilayer MoS 2 during compression and stretching under different intra-layer and inter-layer potentials to choose the most suitable ones. The results show that the increase in the inter-layer repulsive force during compression was all provided by sulfur atoms in the adjacent layer. The two intra-layer potentials represented two forms of tensile fracture: plastic fracture with structural holes or lattice distortions, and brittle fracture with instantaneous destruction. The chosen inter-layer potential had a significant influence on the structure of the multilayer MoS 2 but the effect of inter-layer potential during stretching was not prominent. By comparing these results with reference values, the most suitable intra-layer and inter-layer potentials for the multilayer MoS 2 were selected, and can serve as a reliable reference for subsequent simulations.

In-Column Backscattered Electron Microscopy for a Rapid Identification of the Number of Layers in MoS2 Nanosheets: Implications for Electronic and Optoelectronic Devices

“…MoS 2 , a two-dimensional (2D) semiconductor material belonging to the transition-metal dichalcogenide (TMD) family, has gained significant importance in the fields of electronics − and optoelectronics − owing to its unique electronic and optical properties, ,− superior mechanical properties, − and sizable band gap. ,, However, its properties and performance are highly sensitive to the thickness (i.e., the number of layers). ,,− Monolayer MoS 2 exhibits a direct band gap of 1.89 eV, making it a promising candidate for semiconductor materials, while multilayer MoS 2 shows an indirect band gap with its value decreasing as the layer number increases, reaching 1.2 eV for bulk MoS 2 . ,, Consequently, accurately, quickly, and nondestructively identifying the MoS 2 layer number and resolving regions with different layer numbers are of paramount importance for implementing MoS 2 -based electronics and optoelectronics.…”