论文标题
维数对2H-Tase $ _ {2} $的电荷密度波阶段的影响
Influence of Dimensionality on the Charge Density Wave Phase of 2H-TaSe$_{2}$
论文作者
论文摘要
金属过渡金属二分裂基因元素（如tantalum diselenide（tase $ _ {2} $））在低温下表现出令人兴奋的行为，包括电荷密度波（CDW）状态的出现。在这项工作中，密度功能理论（DFT）用于研究CDW构型的结构，电子和拉曼光谱特性如何随厚度的函数而变化。这些发现突出了维数变化（从2D到3D）和范德华（VDW）对系统属性的影响。 VDW效应最强烈地存在于散装tase $ _ {2} $中的光谱范围165 cm $^{ - 1} $至215 cm $^{ - 1} $。将实验性拉曼光谱中看到的声子与DFT模型计算出的结果作为温度和层数的函数进行了比较。数据和计算的匹配证实了该模型对CDW结构形成的描述是厚度的函数，这在1L至6L系统中深入示出。这些结果突出了理解层间相互作用的重要性，这些相互作用在许多涉及二维限制的量子现象中普遍存在。
Metallic transition metal dichalcogenides like tantalum diselenide (TaSe$_{2}$) exhibit exciting behaviors at low temperatures, including the emergence of charge density wave (CDW) states. In this work, density functional theory (DFT) is used to investigate how structural, electronic, and Raman spectral properties of the CDW configuration change as a function of thickness. Such findings highlight the influence of dimensionality change (from 2D to 3D) and van der Waals (vdW) interactions on the system properties. The vdW effect is most strongly present in bulk TaSe$_{2}$ in the spectral range 165 cm$^{-1}$ to 215 cm$^{-1}$. The phonons seen in the experimental Raman spectra are compared with the results calculated from the DFT models as a function of temperature and layer number. The matching of data and calculations substantiates the model's description of the CDW structural formation as a function of thickness, which is shown in depth for 1L through 6L systems. These results highlight the importance of understanding interlayer interactions, which are pervasive in many quantum phenomena involving two-dimensional confinement.
