Article (Scientific journals)
Direct and indirect excitons in boron nitride polymorphs: A story of atomic configuration and electronic correlation
Sponza, Lorenzo; Amara, Hakim; Attaccalite, Claudio et al.
2018In Physical Review. B, Condensed Matter, 98 (12), p. 125206
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Keywords :
hexagonal boron nitride; excitons; ab-initio many body perturbation theory
Abstract :
[en] We present a detailed discussion of the electronic band structure and excitonic dispersion of hexagonal boron nitride (hBN) in the single layer configuration and in three bulk polymorphs (usual AA′ stacking, Bernal AB, and rhombohedral ABC). We focus on the changes in the electronic band structure and the exciton dispersion induced by the atomic configuration and the electron-hole interaction. Calculations are carried out at the level of ab initio many-body perturbation theory (GW and Bethe Salpeter equation) and of a purposely developed tight-binding model. We confirm the change from direct to indirect electronic gap when going from single layer to bulk systems and we give a detailed account of its origin by comparing the effect of different stacking sequences. We emphasize that the inclusion of the electron-hole interaction is crucial for the correct description of the momentum-dependent dispersion of the excitations. As a result the electron-hole dispersion is flatter than the one obtained from the band structure. In the AB stacking this effect is particularly important as the lowest-lying exciton is predicted to be direct despite the indirect electronic band gap.
Disciplines :
Physics
Author, co-author :
Sponza, Lorenzo;  ONERA > LEM
Amara, Hakim;  ONERA > LEM
Attaccalite, Claudio;  Aix Marseille University and CNRS > CINAM ; University of Rome Tor Vergata
Latil, Sylvain;  CEA > IRAMIS > SPEC
Galvani, Thomas ;  University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit
Paleari, Fulvio ;  University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit
Wirtz, Ludger ;  University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit
Ducastelle, François;  ONERA > LEM
External co-authors :
yes
Language :
English
Title :
Direct and indirect excitons in boron nitride polymorphs: A story of atomic configuration and electronic correlation
Publication date :
September 2018
Journal title :
Physical Review. B, Condensed Matter
ISSN :
1095-3795
Publisher :
American Physical Society, New York, United States - Maryland
Volume :
98
Issue :
12
Pages :
125206
Peer reviewed :
Peer Reviewed verified by ORBi
Focus Area :
Physics and Materials Science
FnR Project :
FNR11402387 - 2d Materials Beyond Graphene, 2016 (01/04/2017-31/03/2021) - Ludger Wirtz
Funders :
FNR - Fonds National de la Recherche [LU]
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