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SYTS: Symposium Interaction Effects and Correlations in twodimensional Systems - New Challenges for Theory

SYTS 1: Interaction effects and correlations in twodimensional systems - New challenges for theory

SYTS 1.5: Hauptvortrag

Mittwoch, 3. April 2019, 17:15–17:45, H1

High-throughput modeling and discovery of novel 2D materials — •Kristian Thygesen — Technical University of Denmark, Lyngby, Denmark

I will discuss how the electronic and optical properties of general 2D materials and their heterostructures can be accurately predicted by combining classical electrostatic models with many-body quantum mechanics and high-performance computing. I will give examples from our recent research focusing on 2D structures with tunable band energies, excitons, and plasmons[1]. Finally, I will present our recent efforts to establish a comprehensive database of 2D materials using an automatic high-throughput framework (http://c2db.fysik.dtu.dk) and show how it can be used to identify novel 2D materials with interesting physical properties such as ferromagnetism and non-trivial topology[2].

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[1] Calculating excitons, plasmons, and quasiparticles in 2D materials and van der Waals heterostructures, K. S. Thygesen, 2D Materials 4, 022004 (2017)

[2] The Computational 2D Materials Database: High-throughput modeling and discovery of atomically thin crystals, S. Haastrup et al. 2D Materials 5, 042002 (2018)