Simulation of Phonon Spectra in Three-Component Two-Dimensional Crystals of Refractory-Metal Dichalcogenides

Simulation of Phonon Spectra in Three-Component Two-Dimensional Crystals of Refractory-Metal Dichalcogenides

A model for ab initio calculation of the phonon properties of three-component solid solutions of refractory-metal dichalcogenides was developed based on the assumption that displacements of the same type of chalcogen atoms and decoupled displacements of the metal atoms were identical. The calculated...

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Veröffentlicht in:Journal of applied spectroscopy 2017-09, Vol.84 (4), p.581-587
Hauptverfasser: Alexeev, A. Yu, Krivosheeva, A. V., Shaposhnikov, V. L., Borisenko, V. E.
Format: Artikel
Sprache:eng
Schlagworte:
Analysis
Analytical Chemistry
Atomic/Molecular Structure and Spectra
Chalcogenides
Computer simulation
Molybdenum disulfide
Physics
Physics and Astronomy
Raman spectra
Raman spectroscopy
Solid solutions
Two dimensional models
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Zusammenfassung:A model for ab initio calculation of the phonon properties of three-component solid solutions of refractory-metal dichalcogenides was developed based on the assumption that displacements of the same type of chalcogen atoms and decoupled displacements of the metal atoms were identical. The calculated phonon frequencies at the Γ-point for monomolecular layers of MoS 2–x Se x and MoS 2–x Te x agreed with existing experimental Raman spectra.
ISSN:0021-9037
1573-8647
DOI:10.1007/s10812-017-0514-3