Berlin 2024 – scientific programme

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O: Fachverband Oberflächenphysik

O 29: Poster: 2D Materials

O 29.20: Poster

Tuesday, March 19, 2024, 12:30–14:30, Poster A

Electronic structure of intercalated stacks of two-dimensional crystals — Franziska Rauh and •Sabine Körbel — Institute of Condensed Matter Theory and Optics, Friedrich Schiller University Jena, Germany

Layered Van-der-Waals crystals with their atomic sheets separated by several Ångström, such as stacks of two-dimensional transition-metal dichalcogenides, allow for intercalation with elements or molecules. Here we consider intercalation as a means to manipulate the electronic structure of the layered crystal. We attempt to turn a metal into an insulator, and to create a stair-case band alignment in another insulator. We determine the electronic structure of the intercalated crystals from first principles using density-functional theory.

Keywords: intercalation; density-functional theory; band alignment; hetero-bilayer; electronic structure