Speaker:
Professor Udo Schwingenschlogl, Department of Materials Science and Engineering, King Abdullah University of Science and Technology, Thuwal, Saudia Arabia
Abstract:
Layered transition metal dichalcogenides have shown the potential to achieve two dimensional (2D) materials, similar to the exfoliation of graphene from graphite. Using first-principles calculations, we study prototypical monolayer MoS2 to obtain insight into the influence of defects and substitutional doping on the material properties, for a wide range of transition metal dopants.
We also address polar transition metal dichalcogenide monolayers with respect to both their structural stability and the consequences of the strong spin orbit coupling. For uniaxial strain we demonstrate valleys drift far off the corners of the Brillouin zone (K points), about 12 times the amount observed in graphene. Heterojunctions of MoS2 with unsaturated and saturated MXenes are interesting hybrid systems for application in all-2D devices.