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Oreshonkov, A. S.
Raman spectroscopy of Janus MoSSe monolayer polymorph modifications using density functional theory / A. S. Oreshonkov, E. V. Sukhanova, Z. I. Popov // Materials. - 2022. - Vol. 15, Is. 11. - Ст. 3988, DOI 10.3390/ma15113988. - Cited References: 45. - This research was funded by Russian Science Foundation, grant number 21-73-20183
. - ISSN 1996-1944
Перевод заглавия: Спектроскопия комбинационного рассеяния света полиморфных модицикаций монослоёв MoSSe со структурой типа "Янус". Исследование в рамках теории функционала плотности
Кл.слова (ненормированные):
MoSSe -- dichalcogenides -- Janus structure -- Raman -- polymorph -- monolayer -- DFT
Аннотация: Two-dimensional transition metal dichalcogenides (TMDs) with Janus structures are at-tracting 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 piezoe-lectricity 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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Держатели документа:
Laboratory of Acoustic Microscopy, Emanuel Institute of Biochemical Physics of Russian Academy of Sciences, Moscow, 119334, Russian Federation
Laboratory of Molecular Spectroscopy, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
School of Engineering and Construction, Siberian Federal University, Krasnoyarsk, 660041, Russian Federation
Доп.точки доступа:
Sukhanova, E. V.; Popov, Z. I.; Орешонков, Александр Сергеевич
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