Two-dimensional dichalcogenides of type XY2 (X=Mo,W; Y=S,Se): A DFT study of the structural, optoelectronic, thermodynamic properties, infrared, and Raman spectra

We investigates the structural, optoelectronic, vibrational, and thermodynamic properties of two-dimensional dichalcogenides of type XY 2 : MoS 2 , WS 2 , MoSe 2 , and WSe 2 from density functional theory and density functional perturbation theory formalisms. These approaches are based on the genera...

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Bibliographic Details
Published in:Journal of materials research 2023-04, Vol.38 (8), p.2072-2083
Main Authors: Mathias, A. L. R., Moucherek, F. M. O., Santos, W. O., Costa, F. S., Tavares, M. S., Moreira, E., Azevedo, D. L.
Format: Article
Language:English
Subjects:
Applied and Technical Physics
Approximation
Biomaterials
Chalcogenides
Chemistry and Materials Science
Density functional theory
Frequency ranges
Incident light
Infrared analysis
Infrared spectra
Inorganic Chemistry
Materials Engineering
Materials research
Materials Science
Mathematical analysis
Nanotechnology
Optoelectronics
Perturbation theory
Pseudopotentials
Raman spectra
Thermodynamic properties
Thermodynamics
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Summary:We investigates the structural, optoelectronic, vibrational, and thermodynamic properties of two-dimensional dichalcogenides of type XY 2 : MoS 2 , WS 2 , MoSe 2 , and WSe 2 from density functional theory and density functional perturbation theory formalisms. These approaches are based on the generalized gradient approximation with dispersion correction, considering the norm-conserved pseudopotentials, and local density approximation from the optimized structures with the minimum energy. The calculated structural parameters approximate experimental and theoretical data in literature and the energy bandgaps characterize them as semiconductors. The complex dielectric function and optical absorption prove to be sensitive to the plane of polarization of the incident light. This study additionally calculates the thermodynamic properties as a function of the temperature. The theoretical peaks of the infrared and Raman spectra were analyzed and assigned, in the frequency range of 200–480 cm - 1 . Graphical abstract a XY2 monolayer primitive cell and b cell replicated in the A and B directions
ISSN:0884-2914
2044-5326
DOI:10.1557/s43578-023-00947-5