Journal
PHYSICAL REVIEW MATERIALS
Volume 2, Issue 6, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevMaterials.2.063608
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Funding
- Belgian Fonds National de la Recherche Scientifique FNRS [PDR T.1077.15-1/7]
- Research Council of Norway
- ULg
- Communaute Francaise de Belgique [ARC AIMED 15/19-09]
- FRS-FNRS [G.A. 2.5020.11]
- Walloon Region [G.A. 1117545]
- PRACE-3IP DECI [3IP G.A. FP7 RI-312763, 13 G.A. 653838]
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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.
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