Impact of ion beam irradiation on two-dimensional MoS₂: a molecular dynamics simulation study

Two-dimensional (2D) materials such as MoS₂have extraordinary properties and significant application potential in electronics, optoelectronics, energy storage, bioengineering, etc. To realize the numerous application potential, it is needed to modulate the structure and properties of these 2D materials, for which ion beam irradiation has obvious advantages. This research adopted classical molecular dynamics simulations to study the sputtering of atoms in 2D MoS₂, defect formation and the control rule under Ar ion beam irradiation, considering the influence of ion irradiation parameters (i.e., ion beam energy, ion dose), layer number of 2D MoS₂, substrate. Furthermore, the uniaxial mechanical performance of the ion-irradiated nanostructures was investigated for actual applications loading with mechanical stress/strain. This research could provide important theoretical support for fabricating high-performance 2D MoS₂-based nanodevices by ion beam irradiation method.