Nanopore creation in MoS2 and graphene monolayers by nanoparticles impact: a reactive molecular dynamics study

Abstract In this work, extensive reactive molecular dynamics simulations are conducted to analyze the nanopore creation by nanoparticles impact over single-layer molybdenum disulfide (MoS₂) with 1T and 2H phases. We also compare the results with graphene monolayer. In our simulations, nanosheets are exposed to a spherical rigid carbon projectile with high initial velocities ranging from 2 to 23 km/s. Results for three different structures are compared to examine the most critical factors in the perforation and resistance force during the impact. To analyze the perforation and impact resistance, kinetic energy and displacement time history of the projectile as well as perforation resistance force of the projectile are investigated. Interestingly, although the elasticity module and tensile strength of the graphene are by almost five times higher than those of MoS₂, the results demonstrate that 1T and 2H-MoS₂ phases are more resistive to the impact loading and perforation than graphene. For the MoS₂nanosheets, we realize that the 2H phase is more resistant to impact loading than the 1T counterpart. Our reactive molecular dynamics results highlight that in addition to the strength and toughness, atomic structure is another crucial factor that can contribute substantially to impact resistance of 2D materials. The obtained results can be useful to guide the experimental setups for the nanopore creation in MoS₂or other 2D lattices.