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

Experiments and simulations have shown that molybdenum disulfide (MoS₂) 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 MoS₂ 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 MoS₂ 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 MoS₂ were selected, and can serve as a reliable reference for subsequent simulations.