Regensburg 2025 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 33: Poster Graphene: Electronic Structure and Excitations
O 33.19: Poster
Dienstag, 18. März 2025, 13:30–15:30, P3
Modeling the intercalation of epitaxial graphene with main group elements from first-principles — Andres D. Peña Unigarro1, Niklas Witt2,3, Maria-Elisabeth Federl4, •Alexander Korn1, Isabella Gierz4, Tim Wehling2, Florian S. Günther5, and Sibylle Gemming1,6 — 1Inst. Physik, TU Chemnitz — 2Inst. Theoretische Physik, U Hamburg — 3Theoretische Physik, JMU Würzburg — 4Inst. Experimentelle und Angewandte Physik, U Regensburg — 5UNESP, Rio Claro, Brazil — 6MAIN Center, TU Chemnitz.
Intercalation of epitaxial graphene on silicon carbide (EG) with metallic interlayers opens up a plethora of fascinating physical phenomena, rooted in both spatial confinement and proximity coupling effects. A rich variety of exotic electronic states is obtained by the simultaneous presence of flat and Dirac-like bands with intricate splittings of the spins and pseudospins in EG and the intercalant.
Here, we present first-principles calculations for supercell models, which capture the essential structural and electronic properties of thin intercalation layers in EG. Ordered structures with different interlayer coverages have been studied, which provide distinctly tailored degrees of proximity coupling. Comparing interlayers from the experimentally well-studied main group elements Sn, Pb, and Bi allows distinguishing between isovalent and heterovalent intercalants as well as studying the influence of relativistic effects, in particular spin-orbit coupling (https://www.epigraphene.de/).
Keywords: density-functional; epitaxial graphene; intercalation