用密度泛函理论研究单层和双层2 TaSe $_{2}$的实验喇曼模行为
Examining Experimental Raman Mode Behavior in Mono- and Bi-layer 2H-TaSe$_{2}$ via Density Functional Theory
摘要：
二硒化钽（TaSe $_{2}$）是一种过渡金属二硫属化物，其平衡结构和振动行为强烈依赖于温度和厚度，包括在很低的T下出现电荷密度波（CDW）态。在这项工作中，所观察到的模式的单层和双层的描述跨越几个光谱区域和com-dependence的散装的。这样的模式，包括实验观察到的禁戒拉曼模式和低频CDW模式，然后匹配到相应的密度泛函理论（DFT）预测的振动，揭示其内部工作。实验和计算结果之间的良好匹配证明了这些模式的振动可视化。拉曼光谱中的实验声子作为温度和厚度的函数提供了额外的支持。这些结果突出了理解层间相互作用及其对模式行为的影响的重要性。
英文摘要：
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.
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