Тип публикации: статья из журнала
Год издания: 2022
Идентификатор DOI: 10.3390/ma15113988
Ключевые слова: dft, dichalcogenides, janus structure, monolayer, mosse, polymorph, raman
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 investigПоказать полностьюations 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. © 2022 by the authors. Licensee MDPI, Basel, Switzerland.
Журнал: Materials
Выпуск журнала: Vol. 15, Is. 11
Номера страниц: 3988
ISSN журнала: 19961944
Издатель: MDPI