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

Abstract : 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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Preprints, Working Papers, ...
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https://hal.archives-ouvertes.fr/hal-03411515
Contributor : Lorenzo Sponza Connect in order to contact the contributor
Submitted on : Tuesday, November 2, 2021 - 12:46:00 PM
Last modification on : Friday, January 7, 2022 - 11:16:01 AM

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Sponza, Ducastelle_2020.pdf
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  • HAL Id : hal-03411515, version 1
  • ARXIV : 2011.07811

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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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