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Thermoelectric and Piezoelectric Properties in Half-Heusler Compounds TaXSn (X = Co, Rh and Ir) Based on Ab Initio Calculations

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Abstract

In this paper, we report a theoretical study of the structural, electronic, thermoelectric and piezoelectric properties of TaXSn (X = Co, Rh and Ir) half-Heusler compounds crystallizing with cubic MgAgAs-type structure. We have made a quantitative evaluation of thermoelectric figure of merit (ZT) and the electromechanical coupling coefficient (k14) of these compounds. Accordingly, we intend to combine the first-principles band structure calculations using (DFT)-based FP-LAPW approach and the semi-classical Boltzmann transport theory within constant scattering time approximation (CSTA) to interpret and predict the thermoelectric performance (ZTe) without the lattice thermal conductivity as a function of the chemical potential at various temperatures. Further, to obtain a reasonable estimate for (ZT) with the intrinsic lattice thermal conductivity, we have calculated the relaxation time (τ) at various temperatures using Bardeen–Shockley theory. Finally, for predicting piezoelectric coefficients, we have employed the modern theory of polarization as provided by density-functional perturbation theory (DFPT) based on plane waves and pseudo-potentials (PP-PW). Our key result is that these half-Heusler semiconductors are attractive for practical applications in energy-harvesting technology, which has a high (ZT) and (k14) of 0.89 and 0.25, respectively, at room temperature.

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Authors and Affiliations

  1. Technology Laboratory of Communication, University of Saïda - Dr. Moulay Tahar, 20000, Saïda, Algeria

    Z. A. A. R. Almaghbash, A. Cherifi & M. Belabbas

  2. Laboratory Physico-Chemistry of Advanced Materials, Djillali Liabes University of Sidi Bel-Abbes, 22000, Sidi Bel Abbès, Algeria

    O. Arbouche & A. Zenati

  3. Laboratoire de Physique Computationnelle des Matériaux, Djillali Liabès University of Sidi Bel-Abbès, 22000, Sidi Bel Abbès, Algeria

    A. Dahani

  4. Department of Materials Sciences, Laghouat University, PO Box 37, 03000, Laghouat, Algeria

    H. Mebarki

  5. Department of Physics, Government College University Faisalabad (GCUF), Allama Iqbal Road, Faisalabad, 38000, Pakistan

    A. Hussain

  6. Department of Electronics, Faculty of Technology, Dr. Tahar Moulay University of Saïda, 20000, Saïda, Algeria

    O. Arbouche, A. Dahani & A. Cherifi

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  1. Z. A. A. R. Almaghbash
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  2. O. Arbouche
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Correspondence to O. Arbouche.

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Almaghbash, Z.A.A.R., Arbouche, O., Dahani, A. et al. Thermoelectric and Piezoelectric Properties in Half-Heusler Compounds TaXSn (X = Co, Rh and Ir) Based on Ab Initio Calculations. Int J Thermophys 42, 5 (2021). https://doi.org/10.1007/s10765-020-02755-z

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  • DOI: https://doi.org/10.1007/s10765-020-02755-z

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