Two-dimensional dichalcogenides of type XY$$_2$$ (X=Mo,W; Y=S,Se): A DFT study of the structural, optoelectronic, thermodynamic properties, infrared, and Raman spectra
Source abstract
Abstract
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 abstractaXY2 monolayer primitive cell andbcell replicated in the A and B directions
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Research context
OpenAlex topics: 2D Materials and Applications · Perovskite Materials and Applications · Chalcogenide Semiconductor Thin Films
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References (68)
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