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Thermal transport properties of semimetal scandium antimonide: a first-principles study

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Abstract

A thorough study on the thermal transport properties of the semimetal ScSb is carried out by combining first-principles calculations with Boltzmann transport theory. The dynamic stability of ScSb is verified by the phonon dispersion curve without an imaginary part. The obtained equilibrium lattice constant and bulk modulus agree well with the experimental and theoretical data. At room temperature, the calculated lattice thermal conductivity of ScSb is 29.9 W m−1 K−1, which is greatly larger than that of LaP (3.19 W m−1 K−1) due to its higher group velocity and smaller average Grüneisen parameter. By analyzing the contribution of each phonon mode to the lattice thermal conductivity, we find that the acoustic branch plays a dominant role, while the optical branch has little effect on it because of the inhibition of the anharmonicity. The temperature-dependent electronic transport properties, such as Seebeck coefficient, electrical conductivity, power factor, and thermal conductivity, as a function of chemical potential, are also investigated. It is shown that the electronic thermal conductivity increases with the increasing temperature and chemical potential. By comparing the temperature dependence of lattice thermal conductivity and electronic thermal conductivity, it is found that the lattice thermal conductivity is dominant in the low-temperature region and the electronic thermal conductivity is dominant in the high-temperature region. The calculated maximum figure of merit ZT of ScSb is only 0.044 at 900 K. Therefore, for the thermoelectric application of ScSb, it is necessary to improve the correlated parameters in other ways.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (Grant No. 12074274), the Science Challenge Project (Grant No. TZ2016001), and the NSAF (Grant No. U1830101).

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Authors and Affiliations

  1. College of Physics, Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China

    Fei-Yang Xu, Wang-Li Tao & Yan Cheng

  2. College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing, 400047, China

    Cui-E Hu

  3. National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, CAEP, Mianyang, 621900, China

    Hua-Yun Geng

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  1. Fei-Yang Xu
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Correspondence to Cui-E Hu or Yan Cheng.

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Xu, FY., Tao, WL., Hu, CE. et al. Thermal transport properties of semimetal scandium antimonide: a first-principles study. Appl. Phys. A 127, 543 (2021). https://doi.org/10.1007/s00339-021-04692-6

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