A Comparative First Principles Study of Two-Dimensional Transition Metal Dichalcogenides

In recent years, studies on the two-dimensional transition metal dichalcogenides have become important since their potentials have useful properties in technological applications. In this respect, the structural, electronic and vibrational properties of the 12 transition metal dichalcogenide (TMD) M...

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Bibliographic Details
Published in:Journal of superconductivity and novel magnetism 2024-04, Vol.37 (4), p.767-775
Main Authors: Tunali, Aylin Yildiz, Yurdasan, Nazli Boz, Akyuz, Gonul Bilgec
Format: Article
Language:English
Subjects:
Characterization and Evaluation of Materials
Condensed Matter Physics
Magnetic Materials
Magnetism
Physics
Physics and Astronomy
Strongly Correlated Systems
Superconductivity
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Summary:In recent years, studies on the two-dimensional transition metal dichalcogenides have become important since their potentials have useful properties in technological applications. In this respect, the structural, electronic and vibrational properties of the 12 transition metal dichalcogenide (TMD) MX 2 (M=Mo,W,Cr,Ni; X=S,Se,Te) sheets are investigated using first-principles calculations. The calculated band structures show that all TMDs are semiconductors with a direct band gap at the K point, except NiX 2 ones with indirect band gaps. We find energetic and dynamical stabilities of the MX 2 sheets, while NiSe 2 lattice becomes unstable with negative frequencies appearing in acoustic modes near the K point. We also discuss the role of average atomic mass and interatomic bonding in determining the Debye temperatures of dynamically stable dichalcogenide sheets.
ISSN:1557-1939
1557-1947
DOI:10.1007/s10948-024-06710-z