High Pressure Raman Investigation of Td-WTe2 Bulk Single Crystal
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摘要: 采用入射方向平行于晶体c轴的532 nm激光作为激发光源，测量了Td-WTe2单晶体材料在0~17.0 GPa压力下的拉曼光谱，并结合第一性原理计算，对常温常压下Td-WTe2单晶体材料的拉曼振动模式进行了分析。实验结果表明：随着压力的增加，层间振动模式对应的拉曼峰峰位随压力移动的速度比层内振动模式快，即压力对层间振动模式的影响强于层内振动模式；位于79.0 cm-1的拉曼峰归属为层间振动模式，与其他层间振动模式不同，其受压力的影响是所有振动模式中最弱的。最后，分析并讨论了压力对Td-WTe2单晶体材料的层间和层内振动模式的影响。
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关键词:
- 拉曼光谱 /
- 高压 /
- Td-WTe2单晶体材料 /
- 振动模式
Abstract: Raman spectra of Td-WTe2 bulk single crystal sample with the incident laser (532 nm) beam direction parallel to the c axis were obtained under pressures up to 17 GPa.Based on the first-principles calculations, we analyzed the Raman spectrum of Td-WTe2 bulk single crystal obtained at ambient temperature.The results indicated that the effect of pressure on the out-of-plane vibrational modes is much stronger than the in-plane vibrational modes, except for the 79.0 cm-1 vibrational mode which is assigned to the out-of-plane vibrational mode.The vibrational mode located at 79.0 cm-1 is less sensitive to pressure than the other vibrational modes.Moreover, we gave a detailed analysis and explanation for the effect of pressure on the vibration modes of Td-WTe2 bulk single crystal.-
Key words:
- Raman spectroscopy /
- high pressure /
- Td-WTe2 bulk single crystal /
- vibrational mode
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图 1 Td-WTe2单晶体材料的高压实验示意图(放大图显示DAC压腔中Td-WTe2单晶体材料的结构)
Figure 1. Schematic diagram of Td-WTe2 bulk single crystal in the DAC chamber (The enlarged part shows the structure of Td-WTe2 bulk single crystal in the DAC chamber)
图 2 常温常压下用532 nm激光沿着晶体c轴方向激发获得的Td-WTe2单晶体材料的拉曼光谱
Figure 2. Raman spectrum of Td-WTe2 bulk single crystal sample with the incident laser (532 nm) beam direction parallel to the c axis at ambient temperature and pressure
图 3 Td-WTe2单晶体材料的拉曼振动模式
Figure 3. Raman-active vibrational modes of Td-WTe2 bulk single crystal
图 4 Td-WTe2单晶体材料样品的高压拉曼光谱
Figure 4. High pressure Raman spectra of Td-WTe2 bulk single crystal sample
图 5 Td-WTe2单晶体材料样品的拉曼峰位置随压力变化的关系
Figure 5. Pressure dependence of Raman peak positions of Td-WTe2 bulk single crystal sample
表 1 常温常压下Td-WTe2单晶体材料拉曼活性声子模的理论计算结果和实验结果对比
Table 1. Comparison of the calculated and experimental Raman active phonon modes of Td-WTe2 bulk single crystal sample at ambient temperature and pressure
No. Symmetry Raman shift/(cm-1) Activity Calc. Expt. 1 A1 8.00 Raman, IR 2 B2 21.22 Raman, IR 3 A1 24.91 Raman, IR 4 A1 75.57 79.0 Raman, IR 5 B2 83.90 Raman, IR 6 B1 84.86 Raman, IR 7 A2 85.59 88.4 Raman 8 A2 108.58 109.7 Raman 9 B1 108.67 Raman, IR 10 A2 111.18 113.9 Raman 11 B1 112.11 Raman, IR 12 A2 112.51 Raman 13 B2 116.54 Raman, IR 14 B2 122.09 Raman, IR 15 B2 126.73 Raman, IR 16 A1 127.57 130.8 Raman, IR 17 A1 128.65 Raman, IR 18 B2 130.78 Raman, IR 19 A1 131.51 Raman, IR 20 A2 152.05 Raman 21 B1 152.61 Raman, IR 22 B2 156.24 Raman, IR 23 A1 158.21 160.8 Raman, IR 24 A2 158.65 Raman 25 B1 158.91 Raman, IR 26 B2 167.91 Raman, IR 27 A1 169.30 Raman, IR 28 B2 205.09 Raman, IR 29 A1 205.12 207.5 Raman, IR 30 B2 209.85 Raman, IR 31 A1 211.07 Raman, IR 32 B2 232.16 Raman, IR 33 A1 232.24 Raman, IR Note:IR means infrared activity. 
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表 2 Td-WTe2单晶体材料的拉曼峰峰位随着压力变化的线性拟合参数
Table 2. Fitting parameters for the Raman peak positions of Td-WTe2 bulk single crystal at different pressures
Raman shift/(cm-1) Fitted slope Correlation coefficient 79.0 0.32 0.86 88.4 1.13 0.94 109.7 1.09 0.97 130.8 1.50 0.98 160.8 2.33 0.99 207.5 1.68 0.99
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