Mechanical properties of Janus MoSSeNTs: A molecular dynamics simulation study

The mechanical properties of single-walled Janus MoSSe nanotubes (MoSSeNTs) were systematically explored by means of classic molecular dynamics simulations. The force field between Mo–S and Mo–Se atoms was simulated through the well-known Stillinger–Weber atomistic potential. Both elastic and plastic responses of MoSSeNTs subjected to different sets of loadings, e.g., tension, compression and torsion, at various temperatures were carefully investigated. Particularly, the phase transition behavior was observed for armchair nanotubes under tensile loading at low temperatures (<300 K), while it does not occur in any other conditions. The fracture properties for each nanotube under tension was discussed. Moreover, the buckling behaviors under both compressive and torsional loadings were also observed and the underline mechanism was carefully analyzed. The dependence of mechanical properties on size, chirality and temperature was presented in detail. The results of this work may provide valuable insights for the sustainability of nanoscale electronic devices based on semiconducting MoSSeNTs.