SurfaceScience21 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 78: Poster Session VI: 2D Materials: Electronic structure, excitations, etc. II

O 78.6: Poster

Mittwoch, 3. März 2021, 13:30–15:30, P

Proroper ab-initio dielectric function of 2D materials and their polarizable thickness — •Lorenzo Sponza and François Ducastelle — Université Paris-Saclay, ONERA, CNRS, Laboratoire d'étude des microstructures, 92322, Châtillon, France

We derive a formalism allowing us to separate inter-layer contributions to the polarizability of a periodic array of 2D materials from intra-layer ones. To this aim, effective profile functions are introduced. They constitute a tight-binding-like layer-localized basis involving two lengths, the effective thickness d characteristic of the 2D material and the inter-layer separation L. The method permits, within the same formalism, either to compute the single-layer dielectric function from an ab-initio periodic calculation (ab-initio exfoliation) or to stack several 2D materials to generate a finite-thickness van der Waals heterostructure (ab-initio stacking).