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Article

Raman Spectroscopy of Janus MoSSe Monolayer Polymorph Modifications Using Density Functional Theory

1
Laboratory of Acoustic Microscopy, Emanuel Institute of Biochemical Physics of Russian Academy of Sciences, 119334 Moscow, Russia
2
Laboratory of Molecular Spectroscopy, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, Russia
3
School of Engineering and Construction, Siberian Federal University, 660041 Krasnoyarsk, Russia
*
Author to whom correspondence should be addressed.
Academic Editor: Joan-Josep Suñol
Materials 2022, 15(11), 3988; https://doi.org/10.3390/ma15113988
Received: 6 May 2022 / Revised: 31 May 2022 / Accepted: 1 June 2022 / Published: 3 June 2022
Two-dimensional transition metal dichalcogenides (TMDs) with Janus structures are attracting increasing attention due to their emerging superior properties in breaking vertical mirror symmetry when compared to conventional TMDs, which can be beneficial in fields such as piezoelectricity and photocatalysis. The structural investigations of such materials, along with other 2D materials, can be successfully carried out using the Raman spectroscopy method. One of the key elements in such research is the theoretical spectrum, which may assist in the interpretation of experimental data. In this work, the simulated Raman spectrum of 1H-MoSSe and the predicted Raman spectra for 1T, 1T’, and 1H’ polymorph modifications of MoSSe monolayers were characterized in detail with DFT calculations. The interpretation of spectral profiles was made based on the analysis of the lattice dynamics and partial phonon density of states. The presented theoretical data open the possibility of an accurate study of MoSSe polymorphs, including the control of the synthesized material quality and the characterization of samples containing a mixture of polymorphs. View Full-Text
Keywords: MoSSe; dichalcogenides; Janus structure; Raman; polymorph; monolayer; DFT MoSSe; dichalcogenides; Janus structure; Raman; polymorph; monolayer; DFT
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MDPI and ACS Style

Oreshonkov, A.S.; Sukhanova, E.V.; Popov, Z.I. Raman Spectroscopy of Janus MoSSe Monolayer Polymorph Modifications Using Density Functional Theory. Materials 2022, 15, 3988. https://doi.org/10.3390/ma15113988

AMA Style

Oreshonkov AS, Sukhanova EV, Popov ZI. Raman Spectroscopy of Janus MoSSe Monolayer Polymorph Modifications Using Density Functional Theory. Materials. 2022; 15(11):3988. https://doi.org/10.3390/ma15113988

Chicago/Turabian Style

Oreshonkov, Aleksandr S., Ekaterina V. Sukhanova, and Zakhar I. Popov. 2022. "Raman Spectroscopy of Janus MoSSe Monolayer Polymorph Modifications Using Density Functional Theory" Materials 15, no. 11: 3988. https://doi.org/10.3390/ma15113988

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