Journal of Nanomedicine & Nanotechnology

Electronic and magnetic properties of one and two dimensional monolayer MoS2 with sulfur line defect

4^th International Conference on Nanotek & Expo

December 01-03, 2014 DoubleTree by Hilton Hotel San Francisco Airport, USA

Yang Han and Jinming Dong

Accepted Abstracts: J Nanomed Nanotechnol

Abstract:

Stimulated by the recent experimental observation that the single sulfur vacancies in monolayer MoS2 are mobile under the electron beam and easily agglomerate into the sulfur line defects the electronic and magnetic properties of one and two dimensional (1D and 2D) monolayer MoS2 with one or two staggered sulfur line defects (SV or DV), parallel to their armchair (AC) or zigzag (ZZ) direction, denoted as AC-SV, AC-DV, or ZZ-SV, ZZ-DV, respectively, have been investigated systematically by the first-principles calculations. It is found that: 1) The 2D monolayer embedded by the AC-SV or AC-DV types of sulfur line defects are all insulators with band gap values much smaller than that of a perfect monolayer. 2) More interestingly, the out-of plane deformation in 2D monolayer MoS2 with ZZ-SV or ZZ-DV types of sulfur line defects can further decrease the gap value seriously or even make the band gap nearly closed. 3) Additionally, the 1D armchair MoS2 nanoribbons with SV or DV types of sulfur line defects are both nonmagnetic semi-conductors. However, the defective zigzag ones are both metal with ferromagnetic coupling along the same edge, similar to that of pristine ones. 4) Finally, the stability calculations indicate that the AC-SV type of sulfur line defect in 2D monolayer MoS2 is the most stable one, predicting its possible realization in the future experiments of the monolayer MoS2 growth. Our simulation results can provide a new sight for engineering the electronic structures of MoS2-based materials.

Biography :

Yang Han is a PhD candidate in the Department of Physics, Nanjing University in China, under the supervision of Prof. Jinming Dong. Her current researches focus on the confined growth and physical properties of the low-dimensional nanomaterials by both the molecular dynamics simulations and first principles calculations. She has published 6 papers in reputed journals, one of which has been selected to be highlighted by editorial office of the journal of Nanotechnology.