Dresden 2014 – scientific programme
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O: Fachverband Oberflächenphysik
O 26: Transport: Graphene (TT jointly with O)
O 26.1: Topical Talk
Tuesday, April 1, 2014, 09:30–10:00, WIL C107
A First-Principles Perspective on Two-Dimensional Transition-Metal Dichalcogenides — •Udo Schwingenschlögl — KAUST, PSE Division, Thuwal 23955-6900, Kingdom of Saudi Arabia
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.
Phys. Rev. B 87, 100401(R) (2013)
EPL 102, 57001 (2013)
Phys. Rev. B 87, 245307 (2013)