Electrical Transport Properties of Hexagonal TaSi2 Crystals Based on Structural Stability under High Pressure
doi: 10.11858/gywlxb.20170571
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摘要: 作为一类稳定的低电阻及高温材料，二硅化钽(TaSi2)被广泛应用于集成电路中。因此，其电学稳定性和结构稳定性同样重要。报导了高压下六方TaSi2晶体基于结构稳定性的电学输运性质。通过同步辐射X射线衍射和拉曼光谱实验研究了TaSi2晶体在压力高达20 GPa时稳定的结晶学结构，并通过原位高压电阻测量发现，当压力增加到16.3 GPa时，TaSi2的电阻率趋于稳定在2 μΩ·cm左右；进一步理论计算了压力下TaSi2的电子结构，以进一步理解其金属性行为。Abstract: As a class of stable low-resistivity and high-temperature materials, tantalum disilicide (TaSi2) has been widely used in integrated circuits.Therefore, its electrical stability is as important as its structural stability.Here, we report the electronic transport properties of TaSi2 based on structural stability under high pressure.Its stable crystallographic structure was studied by synchrotron X-ray diffraction and Raman spectroscopy experiments up to 20 GPa.In situ high-pressure resistance measurements revealed that the resistivity of TaSi2 has a trend to be steady at the value of about 2 μΩ·cm under pressure increasing up to 16.3 GPa.Futher, the electronic structure of TaSi2 under pressure was theoretically calculated to understand its metallic behavior.
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Key words:
- TaSi2 /
- high pressure /
- crystal structure /
- electrical transport properties
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Figure 1. (a) Crystal structure of TaSi2 in ambient conditions; (b) Synchrotron XRD patterns of TaSi2 during compression and decompression; (c) Refinement of TaSi2 XRD data at 1.0 GPa
Figure 2. (a) Pressure-dependent lattice parameters of TaSi2(a0=0.478 4 nm, c0=0.657 0 nm); (b) Evolution of the normalized lattice parameters and volume with pressure for TaSi2; (c) Pressure-dependent unit cell volume of TaSi2
Figure 3. (a) Pressure-dependent Raman spectra of TaSi2 at room temperature; (b) Pressure-dependent Raman peaks (A3 and A4) of TaSi2 derived from the Raman spectra
Figure 4. The resistivity of TaSi2 under pressure at room temperature (The inset (upper right) is a photograph of the four-probe microcircuit in the diamond anvil cell.)
Table 1. Rietveld refinement results of TaSi2 under low pressure and high pressure
Pressure/GPa Atom type Fractional coordinates 1 Ta (0.5, 0, 0) 1 Si (0.16 148 66, 0.32 296 3, 0) 20 Ta (0.5, 0.32 296 30, 0) 20 Si (0.17 069 90, 0.34 138 9, 0) 
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