Article (Scientific journals)
Exciton band structure of molybdenum disulfide: from monolayer to bulk
Fugallo, Giorgia; Cudazzo, Pier Luigi; Gatti, Matteo et al.
2021In Electronic Structure, 3, p. 014005
Peer reviewed
 

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Keywords :
excitons; Bethe–Salpeter equation; MoS2
Abstract :
[en] Exciton band structures analysis provides a powerful tool to identify the exciton character of materials, from bulk to isolated systems, and goes beyond the mere analysis of the optical spectra. In this work, we focus on the exciton properties of molybdenum sisulfide (MoS 2 ) by solving the ab initio many-body Bethe–Salpeter equation, as a function of momentum, to obtain the excitation spectra of both monolayer and bulk MoS 2 . We analyse the spectrum and the exciton dispersion on the basis of a model excitonic Hamiltonian capable of providing an efficient description of the excitations in the bulk crystal, starting from the knowledge of the excitons of a single layer. In this way, we obtain a general characterization of both bright and darks excitons in terms of the interplay between the electronic band dispersion (i.e. interlayer hopping) and the electron–hole exchange interaction. We identify for both the 2D and the 3D limiting cases the character of the lowest-energy excitons in MoS 2 , we explain the effects and relative weights of both band dispersion and electron–hole exchange interaction and finally we interpret the differences observed when changing the dimensionality of the system.
Disciplines :
Physics
Author, co-author :
Fugallo, Giorgia;  Laboratoire de Thermique et Energie de Nantes, UMR 6607 CNRS PolytechNantes, Université de Nantes, 44306 Nantes, France
Cudazzo, Pier Luigi ;  University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)
Gatti, Matteo;  LSI, CEA/DRF/IRAMIS, CNRS, Ecole polytechnique, Institut Polytechnique de Paris, 91120 Palaiseau, France
Sottile, Francesco;  LSI, CEA/DRF/IRAMIS, CNRS, Ecole polytechnique, Institut Polytechnique de Paris, 91120 Palaiseau, France
External co-authors :
no
Language :
English
Title :
Exciton band structure of molybdenum disulfide: from monolayer to bulk
Publication date :
2021
Journal title :
Electronic Structure
Volume :
3
Pages :
014005
Peer reviewed :
Peer reviewed
Focus Area :
Physics and Materials Science
FnR Project :
FNR13376969 - Anharmonic And Exchange Interactions In Phonon Spectra, 2018 (01/01/2020-30/06/2024) - Ludger Wirtz
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since 28 March 2022

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