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Materials, volume 15, issue 11, pages 3988

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

Publication typeJournal Article
Publication date2022-06-03
Journal: Materials
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor3.4
ISSN19961944
PubMed ID:  35683283
General Materials Science
Abstract

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.

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Oreshonkov A. S. et al. Raman Spectroscopy of Janus MoSSe Monolayer Polymorph Modifications Using Density Functional Theory // Materials. 2022. Vol. 15. No. 11. p. 3988.
GOST all authors (up to 50) Copy
Oreshonkov A. S., Sukhanova E. V., Popov Z. Raman Spectroscopy of Janus MoSSe Monolayer Polymorph Modifications Using Density Functional Theory // Materials. 2022. Vol. 15. No. 11. p. 3988.
RIS |
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RIS Copy
TY - JOUR
DO - 10.3390/ma15113988
UR - https://doi.org/10.3390%2Fma15113988
TI - Raman Spectroscopy of Janus MoSSe Monolayer Polymorph Modifications Using Density Functional Theory
T2 - Materials
AU - Oreshonkov, Aleksandr S.
AU - Sukhanova, E V
AU - Popov, Zakhar
PY - 2022
DA - 2022/06/03 00:00:00
PB - Multidisciplinary Digital Publishing Institute (MDPI)
SP - 3988
IS - 11
VL - 15
PMID - 35683283
SN - 1996-1944
ER -
BibTex |
Cite this
BibTex Copy
@article{2022_Oreshonkov
author = {Aleksandr S. Oreshonkov and E V Sukhanova and Zakhar Popov},
title = {Raman Spectroscopy of Janus MoSSe Monolayer Polymorph Modifications Using Density Functional Theory},
journal = {Materials},
year = {2022},
volume = {15},
publisher = {Multidisciplinary Digital Publishing Institute (MDPI)},
month = {jun},
url = {https://doi.org/10.3390%2Fma15113988},
number = {11},
pages = {3988},
doi = {10.3390/ma15113988}
}
MLA
Cite this
MLA Copy
Oreshonkov, Aleksandr S., et al. “Raman Spectroscopy of Janus MoSSe Monolayer Polymorph Modifications Using Density Functional Theory.” Materials, vol. 15, no. 11, Jun. 2022, p. 3988. https://doi.org/10.3390%2Fma15113988.
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