Quenching of low-energy optical absorption in bilayer C\(_3\)N polytypes

In this work we provide a first principles description of the electronic and optical properties of bilayers C\(_3\)N, with different stacking motifs AB, AB\('\) and AA\('\). Starting from quasi-particle electronic band-structures, we solve the Bethe Salpeter Equation (BSE) to access the ex...

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Bibliographic Details
Published in:arXiv.org 2023-02
Main Authors: Zanfrognini, Matteo, Bonacci, Miki, Paleari, Fulvio, Molinari, Elisa, Ruini, Alice, Ferretti, Andrea, Caldas, Marilia J, Varsano, Daniele
Format: Article
Language:English
Subjects:
Absorption
Bethe-Salpeter equation
Bilayers
Dipoles
Elementary excitations
Excitons
First principles
Monolayers
Optical properties
Phenomenology
Polytypes
Quenching
Stacking
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Summary:In this work we provide a first principles description of the electronic and optical properties of bilayers C\(_3\)N, with different stacking motifs AB, AB\('\) and AA\('\). Starting from quasi-particle electronic band-structures, we solve the Bethe Salpeter Equation (BSE) to access the excitonic properties of these bilayers. For all stacking sequences, we see strong optical absorption at energies lower than but close to that of the monolayer. Most relevant, we predict a strong quenching of the low-energy optical absorption, with negligible oscillator strength of low-lying bound excitons. This is a unique phenomenology that does not arise in the monolayer case, nor in other common homo-bilayers. We explain these findings in terms of the small interband dipole matrix elements associated to the valence-conduction transitions involved in these excitons, and discuss them in view of the different stacking motifs.
ISSN:2331-8422