Keynote First-Principles Calculations for 2D Materials
We discuss recent developments in the field of first-principles calculations addressing the structural and electronicproperties of two-dimensional (2D) materials. The focus of the first part of the talk will be on silicene, the Si analogueof graphene, which is of great present interest due to its compatibility with the established Si technology. In particular, theeffects of the substrate and strategies for achieving a quasi- freestanding configuration are addressed. Layered transition metaldichalcogenides have shown the potential to achieve 2D materials applying routes based on specific growth techniques orresembling the exfoliation of graphene from graphite. The talk will focus on prototypical monolayer MoS2 to obtain insight intothe influence of defects and substitutional doping on the material properties, for a wide range of transition metal dopants. Polarmonolayers will be studied with respect to both their structural stability and the consequences of strong spin-orbit coupling.Strain is one of the most efficient tools to engineer to properties of monolayer transition metal dichalcogenides, thoughunexpected effects can be encountered. As an example, huge valley drifts off the corners of the Brillouin zone (K points) will bedemonstrate for uniaxial strain, more than an order of magnitude larger than in graphene. In the context of the emerging fieldof valleytronics, the dependence of the valley polarization on the interplay between the spin-orbit coupling and the exchangeinteraction will be discussed.
Authors who publish with this journal agree to the following terms:
- Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution License that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.
- Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgement of its initial publication in this journal.
- Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work (See The Effect of Open Access).