Computational prediction of a high ZT of n-type Mg3 Sb2 -based compounds with isotropic thermoelectric conduction performance

Physical Chemistry Chemical Physics : PCCP
Juan LiGuiwu Lu

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 first-principles density functional theory. A high ZT of 3.1 at 725 K is obtained when the minimum lattice thermal conductivity and the optimal carrier concentration are reached. The calculated thermoelectric performance demonstrates that Mg3Sb2 possesses an isotropic character in thermoelectric transport. Furthermore, the calculated lattice thermal conductivity κL reveals that the unusually low κL in Mg3Sb2 predominantly originates from the large Grüneisen parameter γ.

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Citations

Jul 6, 2019·Advanced Materials·Xuemin ShiYanzhong Pei
Mar 20, 2019·Journal of Computational Chemistry·Xin SunWenqing Zhang
Dec 14, 2018·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Roberta FarrisVincenzo Fiorentini
Feb 25, 2021·Research : a Science Partner Journal·Airan LiTiejun Zhu
Aug 29, 2019·ACS Omega·Tamiru Teshome, Ayan Datta

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Software Mentioned

Phonopy
HSE06
VASP
Vienna ab initio simulation package ( VASP )
Effective Mass Calculator ( EMC )
BoltzTraP
BandUP

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