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Electronic structure and thermoelectric properties of (Mg2X)2 / (Mg2Y)2 (X, Y = Si, Ge, Sn) superlattices from first-principle calculations

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Abstract

To identify thermoelectric materials containing abundant, low-cost and non-toxic elements, we have studied the electronic structures and thermoelectric properties of (Mg2X)2/ (Mg2Y)2 (X, Y = Si, Ge, Sn) superlattices with state-of-the-art first-principles calculations using a modified Becke and Johnson (mBJ) exchange potential. Our results show that (Mg2Ge)2/ (Mg2Sn)2 and (Mg2Si)2/ (Mg2Sn)2 are semi-metals using mBJ plus spin-orbit coupling (mBJ + SOC), while (Mg2Si)2/ (Mg2Ge)2 is predicted to be a direct-gap semiconductor with a mBJ gap value of 0.46 eV and mBJ + SOC gap value of 0.44 eV. Thermoelectric properties are predicted by through solving the Boltzmann transport equations within the constant scattering time approximation. It is found that (Mg2Si)2/ (Mg2Ge)2 has a larger Seebeck coefficient and power factor than (Mg2Ge)2/ (Mg2Sn)2 and (Mg2Si)2/ (Mg2Sn)2 for both p-type and n-type doping. The detrimental influence of SOC on the power factor of p-type (Mg2X)2/ (Mg2Y)2 (X, Y = Si, Ge, Sn) is analyzed as a function of the carrier concentration, but there is a negligible SOC effect for n-type. These results can be explained by the influence of SOC on their valence and conduction bands near the Fermi level.

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Authors and Affiliations

  1. Department of Physics, School of Sciences, China University of Mining and Technology, Xuzhou, 221116, Jiangsu, P.R. China

    San-Dong Guo

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Guo, SD. Electronic structure and thermoelectric properties of (Mg2X)2 / (Mg2Y)2 (X, Y = Si, Ge, Sn) superlattices from first-principle calculations. Eur. Phys. J. B 89, 134 (2016). https://doi.org/10.1140/epjb/e2016-60833-0

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