Regensburg 2025 – wissenschaftliches Programm
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HL: Fachverband Halbleiterphysik
HL 20: Poster I
HL 20.26: Poster
Dienstag, 18. März 2025, 10:00–12:30, P3
Large-Scale Modeling of Multilayer Graphene Using a Versatile, ab-initio Based Tight-Binding Model — •András Balogh1, János Koltai1, and Zoltán Tajkov2 — 1Department of Biological Physics, Eötvös Loránd University, Budapest, Hungary — 2Department of Physics of Complex Systems, Eötvös Loránd University, Budapest, Hungary
Graphene's electronic properties are strongly influenced by its structural features and external environment. Using a combination of an ab-initio based tight-binding (TB) model, capable of describing arbitrary geometrical arrangements and density functional theory (DFT), we perform large-scale simulations to investigate the impact of substrates, grain boundaries, and stacking configurations on graphene. Substrates are found to modify the electronic structure, inducing bandgaps and charge redistribution effects. Grain boundaries alter the local density of states, introducing localized electronic states and affecting overall material behaviour. Additionally, we examine stacking arrangements such as rhombohedral (ABC) and hexagonal (ABA), revealing distinct interlayer coupling phenomena, including the emergence of flat bands in ABC stacking. These findings provide critical insights into optimizing graphene's properties for advanced device applications, emphasizing the importance of substrate selection, grain boundary engineering, and stacking control.