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Pré-Publication, Document De Travail Année : 2020

Proper ab-initio dielectric function of 2D materials and their polarizable thickness

Résumé

In this paper 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 (top-down strategy) or to stack several 2D materials to generate a finite-thickness van der Waals heterostructure (bottom-up strategy).
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Dates et versions

hal-03411515 , version 1 (02-11-2021)

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Lorenzo Sponza, François Ducastelle. Proper ab-initio dielectric function of 2D materials and their polarizable thickness. 2020. ⟨hal-03411515⟩
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