Insights into two-dimensional materials from first-principles
Prof. Dr. Dr. Udo Schwingenschlögl (PSE Division, King Abdullah University of Science and Technology (KAUST))

The aim of this presentation is to provide some idea about the potential of first-principles calculations in gaining insights into 2D materials.
We address different topics in the field of monolayer transition-metal dichalcogenides. In particular, we demonstrate that valley polarization can be induced and controlled by means of magnetic doping. We also study polar transition-metal dichalcogenide monolayers with respect to both structural stability and the consequences of strong spin-orbit coupling.
Heterostructures of MoS2 and MXenes are discussed as prototypical hybrid systems for application in all-2D devices.