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Thermoelectric properties of metallic antiperovskites AXD3 (A=Ge, Sn, Pb, Al, Zn, Ga; X=N, C; D=Ca, Fe, Co)

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Abstract

In this paper we communicate the thermoelectric properties of carbon and nitrogen based metallic antiperovskites ANCa3 (A=Ge, Sn, Pb), BCFe3 (B=Al, Zn, Ga) and SnCD3 (D=Co and Fe) using the ab-initio calculations to explore efficient metallic thermoelectric materials. The consistency of the calculated results of SnCCo3 and SnCFe3 with the experimental results confirms the reliability of our theoretical calculations for the other investigated metallic antiperovskites. The results indicate that the thermopower of these materials can be enhanced by changing the chemical potential. The dimensionless figure of merit for the three nitrides approaches 0.96 at room temperature, which proves the usefulness of these materials in thermoelectric generators. Furthermore, the thermal conductivity is minimum at room temperature for chemical potential values between -0.25 μ(eV) and 0.25 μ(eV), and provides the maximum values of dimensionless figure of merit in this range. The striking feature of these studies is identifying a metallic compound, SnNCa3, with the highest value of Seebeck coefficient at room temperature out of all metals. The results anticipate that these materials could be efficient in thermoelectric generators; however, this needs experimental verification.

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Authors and Affiliations

  1. Center for Computational Materials Science, University of Malakand, Chakdara, 18800, Pakistan

    Muhammad Bilal & Iftikhar Ahmad

  2. Department of Physics, University of Malakand, Chakdara, 18800, Pakistan

    Muhammad Bilal & Iftikhar Ahmad

  3. Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, Isfahan, 81746-73441, Iran

    Saeid Jalali Asadabadi

  4. Department of Chemistry, University of Malakand, Chakdara, 18800, Pakistan

    Rashid Ahmad

  5. Department of Physics and Astronomy, Ball State University, Muncie, Indiana, 47306, USA

    Muhammad Maqbool

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  1. Muhammad Bilal
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Correspondence to Iftikhar Ahmad.

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Bilal, M., Ahmad, I., Asadabadi, S.J. et al. Thermoelectric properties of metallic antiperovskites AXD3 (A=Ge, Sn, Pb, Al, Zn, Ga; X=N, C; D=Ca, Fe, Co). Electron. Mater. Lett. 11, 466–480 (2015). https://doi.org/10.1007/s13391-015-4425-2

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