| AVS 63rd International Symposium & Exhibition | |
| 2D Materials Focus Topic | Tuesday Sessions |
| Session 2D+MI-TuM |
| Session: | Novel 2D Materials |
| Presenter: | Kristian Thygesen, Technical University of Denmark |
| Correspondent: | Click to Email |
The class of 2D materials is rapidly expanding and now includes semiconductors, insulators, metals, and superconductors. Many of these novel materials exhibit unique properties that are easily tuneable due to their atomically thin nature making them potential candidates for applications in a large range of technological areas. In this talk I will give a general introduction to the electronic structure of 2D materials including the characteristic features of screening and collective excitations. Concrete illustrations will be given from the Computational 2D Materials Repository (1+2) which contains high-accuracy first-principles calculations for a large number of 2D materials. The 2D materials form the basis of a much larger class of materials consisting of vertically stacked 2D layers held together by weak van der Waals forces. I will describe challenges and opportunities for the first-principles modelling of van der Waals heterostructures including our multi-scale Quantum Classical Heterostructure (QEH) model (3) that enables accurate modelling of plasmons, excitons and band structures of general incommensurable heterostructures containing hundreds of layers. Examples of computational designed heterostructures will be given.
(1) Computational Materials Repository, https://cmr.fysik.dtu.dk/
(2) Computational 2D Materials Database: Electronic structure of transition metal dichalcogenides and oxides, F. A. Rasmussen and K. S. Thygesen, J. Phys. Chem. C 119, 13169 (2015)
(3) The Dielectric Genome of van der Waals Heterostructures, K. Andersen, S. Latini, and K. S. Thygesen, Nano Letters 15, 4616 (2015)