Effect of point and grain boundary defects on the mechanical behavior of monolayer MoS2 under tension via atomistic simulations

Abstract

Atomistic simulation is used to study the structure and energy of defects in monolayer MoS2 and the role of defects on the mechanical properties of monolayer MoS2. First, energy minimization is used to study the structure and energy of monosulfur vacancies positioned within the bottom S layer of the MoS2 lattice, and 60° symmetric tilt grain boundaries along the zigzag and armchair directions, with comparison to experimental observations and density functional theory calculations. Second, molecular dynamics simulations are used to subject suspended defect-containing MoS2 membranes to a state of multiaxial tension. A phase transformation is observed in the defect-containing membranes, similar to prior work in the literature. For monolayer MoS2 membranes with point defects, groups of monosulfur vacancies promote stress-concentration points, allowing failure to initiate away from the center of the membrane. For monolayer MoS2 membranes with grain boundaries, failure initiates at the grain boundary and it is found that the breaking force for the membrane is independent of grain boundary energy.