A First-Principles Perspective on Two-Dimensional Transition-Metal Dichalcogenides

by Udo Schwingelsloegl (Augsburg, KAU)

Monday 26 May 2014, 10:00 → 11:00 Europe/Stockholm

Nordita West (122:026)

Layered transition-metal dichalcogenides recently are attracting great attention, because of the possibility 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, for a wide range of transition-metal dopants. We also address polar transition-metal dichalcogenide monolayers with respect to their structural stability and the effects of the spin-orbit coupling. Heterojunctions of MoS2 with unsaturated and saturated MXenes are studied; such hyrid systems are interesting for application in all-2D devices.