Is MoS_2 a robust material for 2D electronics?

摘要

A nanoindentation computer experiment has been carried out by means of Born–Oppenheimer molecular-dynamics simulations employing the density-functional based tight-binding method. A free-standing MoS_2 sheet, fixed at a circular support, was indented by a stiff, sharp tip. During this process, the strain on the nanolayer is locally different, with maximum values in the vicinity of the tip. All studied electronic properties-the band gap, the projected density of states, the atomic charges and the quantum conductance through the layer-vary only slightly before they change significantly when the MoS_2 sheet finally is pierced. After strong local deformation due to the indentation process, the electronic conductance in our model still is 80% of its original value. Thus, the electronic structure of single-layer MoS_2 is rather robust upon local deformation.