论文标题
通过密度功能理论检查单层和双层2H-Tase $ _ {2} $中的实验拉曼模式行为
Examining Experimental Raman Mode Behavior in Mono- and Bi-layer 2H-TaSe$_{2}$ via Density Functional Theory
论文作者
论文摘要
替代型（Tase $ _ {2} $）是一种金属过渡金属二核苷，其平衡结构和振动行为很大程度上取决于温度和厚度，包括电荷密度波（CDW）状态在非常低的T中的出现。这样的模式，包括实验观察到的禁止拉曼模式和低频CDW模式，然后与相应的密度功能理论（DFT）预测振动相匹配，以揭示其内部工作。实验结果与计算结果之间的极好匹配证明了这些模式的振动可视化合理。在拉曼光谱中看到的实验声子提供了额外的支持，这是温度和厚度的函数。这些结果突出了了解层间相互作用及其对模式行为的影响的重要性。
Tantalum diselenide (TaSe$_{2}$) is a metallic transition metal dichalcogenide whose equilibrium structure and vibrational behavior strongly depends on temperature and thickness, including the emergence of charge density wave (CDW) states at very low T. In this work, observed modes for mono- and bi-layer are described across several spectral regions and com-pared to the bulk ones. Such modes, including an experimentally observed forbidden Raman mode and low frequency CDW modes, are then matched to corresponding density functional theory (DFT) predicted vibrations, to unveil their inner working. The excellent match between experimental and computational results justifies the presented vibrational visualizations of these modes. Additional support is provided by experimental phonons seen in Raman spectra as a function of temperature and thickness. These results highlight the importance of understanding interlayer interactions and their effects on mode behaviors.
