First-principles study of lattice thermal conductivity in ZrTe5 and HfTe5

介观物理学 凝聚态物理 热电效应 热导率 材料科学 各向异性 塞贝克系数 热电材料 大气温度范围 热力学 电阻率和电导率 物理 复合材料 量子力学
作者
Cong Wang,Haifeng Wang,Yan‐Feng Chen,Shu‐Hua Yao,Jian Zhou
出处
期刊:Journal of Applied Physics [American Institute of Physics]
卷期号:123 (17) 被引量:25
标识
DOI:10.1063/1.5020615
摘要

Recently, the layered transition-metal pentatellurides ZrTe5 and HfTe5 have attracted increasing attention because of their interesting topological electronic properties. Nevertheless, some of their other good physical properties seem to be ignored now. Actually, both ZrTe5 and HfTe5 have high electric conductivities (>105 Ω−1 m−1) and Seebeck coefficients (> 100 μV/K) at room temperature, thus making them promising thermoelectric materials. However, the disadvantage is that the thermal conductivities of the two materials are relatively high according to the few available experiments; meanwhile, the detailed mechanism of the intrinsic thermal conductivity has not been studied yet. Based on the density functional theory and the Boltzmann transport theory, we present here the theoretical study of the intrinsic lattice thermal conductivities of ZrTe5 and HfTe5, which are found to be in the range of 5–8 W/m⋅K at room temperature and well consistent with the experimental results. We also find that the thermal conductivities of the two materials are anisotropic, which are mainly caused by their anisotropic crystal structures. Based on the detailed analysis, we proposed that the thermal conductivities of the two materials could possibly be reduced by different kinds of structural engineering at the atomic and mesoscopic scales, such as alloying, doping, nano-structuring, and polycrystalline structuring, which could make ZrTe5 and HfTe5 good thermoelectric materials for room temperature thermoelectric applications.
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