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 MoS2 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 MoS2 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 MoS2 is rather robust upon local deformation.
|Publication status||Published - 2014 Nov 7|
Bibliographical notePublisher Copyright:
© 2014 IOP Publishing Ltd.
All Science Journal Classification (ASJC) codes
- Materials Science(all)
- Mechanics of Materials
- Mechanical Engineering
- Electrical and Electronic Engineering