Oreshonkov Aleksandr S, Sukhanova Ekaterina V, Popov Zakhar I
Laboratory of Acoustic Microscopy, Emanuel Institute of Biochemical Physics of Russian Academy of Sciences, 119334 Moscow, Russia.
Laboratory of Molecular Spectroscopy, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, Russia.
Materials (Basel). 2022 Jun 3;15(11):3988. doi: 10.3390/ma15113988.
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.
与传统二维过渡金属二硫属化物相比，具有雅努斯结构的二维过渡金属二硫属化物（TMDs）因其在打破垂直镜像对称性方面展现出的卓越性能而备受关注，这在压电和光催化等领域具有潜在应用价值。与其他二维材料一样，此类材料的结构研究可通过拉曼光谱法成功实现。该研究的关键要素之一是理论光谱，它有助于解释实验数据。在本研究中，利用密度泛函理论（DFT）计算详细表征了1H-MoSSe的模拟拉曼光谱以及MoSSe单层的1T、1T'和1H'多晶型变体的预测拉曼光谱。基于晶格动力学和部分声子态密度分析对光谱特征进行了解释。所呈现的理论数据为精确研究MoSSe多晶型物提供了可能，包括控制合成材料质量以及表征含有多晶型混合物的样品。
