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Computational prediction of high ZT of n-type Mg3Sb2-based compounds with isotropic thermoelectric conduction performance

Abstract

N-type Mg3Sb2-based Zintl compounds are proved to be high-performance thermoelectric materials with multiple degenerate valleys and low lattice thermal conductivity. Here, we investigate the electronic band structure and the thermoelectric properties of n-type Mg3Sb2 using the first-principles density functional theory. A high ZT of 3.1 at 725K is obtained when the minimum lattice thermal conductivity and the optimal carrier concentration are reached. The calculated thermoelectric performance demonstrate that Mg3Sb2 possesses isotropic character in thermoelectric transport. Furthermore, the calculated lattice thermal conductivity кL reveals that the unusually low кL in Mg3Sb2 predominantly originates from the large Grüneisen parameter .

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Publication details

The article was received on 29 Dec 2017, accepted on 12 Feb 2018 and first published on 12 Feb 2018


Article type: Paper
DOI: 10.1039/C7CP08680F
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Computational prediction of high ZT of n-type Mg3Sb2-based compounds with isotropic thermoelectric conduction performance

    J. Li, S. ZHENG, T. Fang, L. Yue, S. Zhang and G. Lu, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C7CP08680F

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