Regensburg 2022 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 81: 2D Materials 4: Heterostructures
O 81.5: Vortrag
Freitag, 9. September 2022, 11:30–11:45, S052
High-throughput stacking reveals emergent and switchable properties of 2D van der Waals bilayers — •Sahar Pakdel, Asbjørn Rasmussen, Mads Kruse, Alireza Taghizadeh, Thomas Olsen, and Kristian Sommer Thygesen — CAMD, Computational Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, 2800 Kgs. Lyngby Denmark
Stacking atomically thin two-dimensional monolayers into van der Waals (vdW) heterostuctures offer new opportunities to tune physical properties of 2D materials. Here we provide a systematic ab initio-based study of homo-bilayers created by stacking several hundreds of stable monolayers containing up to 10 atoms per unit cell. We investigate all configurations commensurate with the primitive cell and verify our approach by comparing our stacking orders with available bulk compounds. For the stable bilayers within a 3 meV/Å2 binding energy distance from the most stable configuration, we calculate a range of electronic and magnetic properties. We explore switchable properties in bilayer pairs related with a slide vector. Our work is a step towards rational design of layered vdW materials and contributes to the systematisation of 2D materials. Our results will be available online and integrated with the Computational 2D Materials Database (C2DB) which allows for comparison between mono- and bilayer properties.