Modeling the effect of low-energy N2+ ions on MoS2 monolayers

Quasi-two-dimensional molybdenum disulfide is a promising semiconductor material for creating nanoelectronics elements due to the fact that the width of its band gap can be changed by applying mechanical stresses, exposure to an electric field, as well as doping, which can be carried out during processing. However, since plasma ions can lead to degradation of the material and the appearance of undesirable structural changes, it is necessary to carefully investigate the mechanisms of their interaction with the material, the resulting effects and the degree of damage to the films. In this paper, the effect of N2+ ions with an initial energy E0 from 5 to 30 eV on a MoS2 monolayer for various impact regions and initial orientations of incoming particles was studied with the help of density functional theory (DFT) dynamic modeling with molecular dynamics algorithms. The results showed that N2+ ions with an initial energy of E0 ≤ 15 eV do not create permanent defects and are reflected from the surface, while particles with energy of 20-30 eV cause modification of the material and the formation of defects in it. The presented results can be used for optimization of the quasi-two-dimensional MoS2 samples processing technology with N2 plasma.