Intrinsic mechanical properties of monolayer nickel ditelluride: An atomistic study

In this study, we report the mechanical properties and the fracture mechanism of two-dimensional (2D) NiTe2 using classical molecular dynamics (MD) simulations. We considered both 1T and 1H structures of NiTe2. Here, we found that NiTe2 layered atomic structure is regulated by brittle type failure. 1T structure exhibits lower material strength than the 1H structure. For either of the structures, chirality manifests a greater impact on fracture strain rather than fracture stress. NiTe2 shows greater fracture strain in zigzag directional loading than that of armchair direction. We also investigated temperature, defect concentration, and strain rate effect. It is revealed that rising temperature and defect density minimize the material’s fracture stress and fracture strain while they increase with strain rate. Finally, we demonstrated the fracture mechanism of both the structures of monolayer NiTe2 extensively.