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Vibrational and dielectric properties of the bulk transition metal dichalcogenides

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Pike, Nicholas A. [Centre for Materials Science and Nanotechnology, University of Oslo, NO-0349 Oslo, Norway] Dewandre, Antoine [Nanomat/Q-Mat/CESAM, Université de Liège & European Theoretical Spectroscopy Facility, B-4000 Liège, Belgium] Van Troeye, Benoît [UCL] Gonze, Xavier [UCL] Verstraete, Matthieu J. [Nanomat/Q-Mat/CESAM, Université de Liège & European Theoretical Spectroscopy Facility, B-4000 Liège, Belgium]

Interest in the bulk transition metal dichalcogenides for their electronic, photovoltaic, and optical properties has grown and led to their use in many technological applications. We present a systematic investigation of their interlinked vibrational and dielectric properties using density functional theory and density functional perturbation theory, studying the effects of the spin-orbit interaction and of the long-range e− - e− correlation as part of our investigation. This study confirms that the spin-orbit interaction plays a small role in these physical properties, while the direct contribution of dispersion corrections is of crucial importance in the description of the interatomic force constants. Here, our analysis of the structural and vibrational properties, including the Raman spectra, compare well to experimental measurement. Three materials with different point groups are showcased, and data trends on the full set of 15 existing hexagonal, trigonal, and triclinic materials are demonstrated. This overall picture will enable the modeling of devices composed of these materials for novel applications.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès libre
Publication date 2018
Language Anglais
Journal information "Physical Review Materials" - Vol. 2, no.6, p. 063608 (2018)
Peer reviewed yes
Publisher American Physical Society (APS)
e-issn 2475-9953
Publication status Publié
Affiliation UCL - SST/IMCN/NAPS - Nanoscopic Physics
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Bibliographic reference Pike, Nicholas A. ; Dewandre, Antoine ; Van Troeye, Benoît ; Gonze, Xavier ; Verstraete, Matthieu J.. Vibrational and dielectric properties of the bulk transition metal dichalcogenides. In: Physical Review Materials, Vol. 2, no.6, p. 063608 (2018)
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