Bending and vibration of monolayer MoS2 beams by molecular dynamics simulations

摘要

Molecular dynamics simulations based on reactive empirical bond-order potentials were conducted to investigate the bending and vibration of defect-free and defective monolayer MoS2. The effects of constrained boundary conditions and single sulfur point vacancies were concerned. Three types of boundary conditions were discussed in our work, including the simply supported boundary, the pinned-pinned boundary, and the clamped-clamped boundary. For the simply supported beam, typical linear and nonlinear elasticity responses to the lateral loading were observed, distinct from the other beams. The lower concentrations of VS defect were found to have insignificant effects on the bending and vibrational responses of the defective MoS2, despite a slight frequency drift appeared. However, higher order resonant frequencies were arisen in some monolayer MoS2 with randomly distributed VS defects.