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

Abstract

Two-dimensional (2D) materials such as MoS2 have 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.

Recent Advances on Tuning the Interlayer Coupling and Properties in van der Waals Heterostructures

“…The defect-dependent properties need to be carefully taken care during the ion bombardment of vdW heterostructures. [196][197][198] Generally, the ion beam irradiation method is combined with post-treatment such as exposure to precursor gases or thermal annealing to optimize the defect-related properties of the heterostructures. [180,199] Suitable thermal annealing could control the ion-generated defects, and exposure to precursor gases would dope the defect structure with desired molecules, which are important for the electronic structure engineering in vdW heterostructures.…”

Recent progresses on ion beam irradiation induced structure and performance modulation of two-dimensional materials

“…Moreover, the effects of the ion irradiation phenomenon on the uniaxial tensile behavior were also uncovered, and the control of interlayer distance by ion irradiation was discussed, which revealed the efficiency of performance modulation by ion beam irradiation. The ion irradiation technique was also adopted for the creation of nanopore structures in 2D vdW heterostructures, 76,124 which exhibited great application potential in biosensing, 125 water desalination, 126 gas separation, 127 etc . Other 2D heterostructures, such as AlGaAs/GaAs 128 and WSe 2 /SiC 129 were investigated in detail regarding their ion irradiation-induced structural modulation.…”

Fabrication of Nanopore in MoS2-Graphene vdW Heterostructure by Ion Beam Irradiation and the Mechanical Performance

“…In this study, the classical MD simulation method is applied through the large scale atomic/molecular massively parallel simulator (LAMMPS) software [29]. LAMMPS is an open source package with a record of successful demonstrations in describing the interactions between ions and 2D materials [30][31][32]. Ar ions are selected for the irradiation, since they are rich as an ion source in experiments [33,34] and widely used in other simulation studies [22].…”

“…In addition, it is observed that for most of the studied cases, the number of sputtered atoms for M/G heterostructure is noticeably smaller than that for G/M heterostructure. This is because the graphene layer is more resistant to the ion irradiation when compared to the MoS 2 layer [31,43]. For the G/M heterostructure, if the ion energy is high enough to knock out the atoms in graphene, then it is highly probable that the irradiated ions and sputtered atoms can also sputter the atoms in MoS 2 .…”