Weyl半金属NbX（X = P和As）的各向异性热电性质：一种潜在的热电材料,Physical Chemistry Chemical Physics

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Weyl半金属NbX（X = P和As）的各向异性热电性质：一种潜在的热电材料
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2019-06-15 00:00:00 , DOI: 10.1039/c9cp02020a
Yu Zhou _{1,

2,

3,

4} , Ying-Qin Zhao _{1,

2,

3,

4} , Zhao-Yi Zeng _{4,

5,

6,

7} , Xiang-Rong Chen _{1,

2,

3,

4} , Hua-Yun Geng _{4,

8,

9,

10,

11}

Affiliation

Weyl半金属，一种新近开发的热电材料，由于其非凡的传输性能而引起了人们的极大兴趣。在这项工作中，使用第一性原理计算和玻尔兹曼输运理论研究了典型的Weyl半金属NbX（X = P和As）的热电输运性质。计算得出的沿a和c方向的室温晶格热导率对于NbP分别为2.0 W mK ^-1和0.6 W mK ^-1，对于NbP为1.4 W mK ^-1和0.4 W mK ^-1分别用于NbAs。低热导率在热电应用中可能是有用的。发现声分支对总晶格热导率有明显贡献，并且热导率的尺寸依赖性可以为设计热电纳米结构提供指导。我们的结果表明，这些化合物的各向异性结构导致沿a和c方向的传输系数各向异性，而在热电应用中，首选方向为c方向。此外，NbP和NbAs沿c方向显示出较高的ZT值，分别为0.82和0.50 p型在最佳载流子浓度下的方向，表明它们是潜在的热电材料。

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Anisotropic thermoelectric properties of Weyl semimetal NbX (X = P and As): a potential thermoelectric material

Weyl semimetal, a newly developed thermoelectric material, has aroused much interest due to its extraordinary transport properties. In this work, the thermoelectric transport properties of NbX (X = P and As), a prototypical Weyl semimetal, are investigated using the first-principles calculations together with Boltzmann transport theory. The calculated room-temperature lattice thermal conductivities along the a and c directions are 2.0 W mK⁻¹ and 0.6 W mK⁻¹ for NbP and 1.4 W mK⁻¹ and 0.4 W mK⁻¹ for NbAs, respectively. The low thermal conductivities may be useful in the thermoelectric applications. It is found that the acoustic branches have obvious contribution to the total lattice thermal conductivity, and the size dependence of the thermal conductivities can provide guidance for designing thermoelectric nanostructures. Our results show that the anisotropic structures of these compounds bring about the anisotropy of transport coefficients along the a and c directions, and the preferred direction is the c direction in thermoelectric applications. Moreover, NbP and NbAs show high ZT values of 0.82 and 0.50 along the c direction for p-type at an optimal carrier concentration, indicating that they are potential thermoelectric materials.

更新日期：2019-06-15

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