Mg2Si1-xSnx合金热电性能的第一性原理计算预测

doi:10.11896/cldb.19120244

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Abstract As one of the most potential medium temperature thermoelectric materials, Mg₂Si_1-xSn_x -based alloy has received widely attention due to the advantage of low cost and non-toxic. Lattice thermal conductivity of ternary Mg₂Si_1-xSn_x alloys is reduced, because alloying scattering is enhanced by the large mass difference of elements. The minimum of thermal conductivity is 1.8 W·m^-1·K^-1, and it well resolves the disadvantage of high thermal conductivity for Mg₂Sn binary alloys. However, the main methods to optimize the thermoelectric properties of Mg₂Si_1-xSn_x alloys are decreasing the grain size to further reduce the thermal conductivity. But the performance of this kind of thermoelectric device is prone to degradation due to the grain growth in high temperature service. Therefore, improving the power factor by the method of doping and band engineering is a more reliable way to optimize the thermoelectric performance. In this paper, electronic structures analysis and thermoelectric properties prediction has been made to the Mg₂Si_1-xSn_x (0.25≤x≤0.75) compounds by first principle calculation method. The calculated band structures in Mg₂Si_1-xSn_x show the conduction band convergence directly. This convergence in energy at x=0.625 can enhance the Seebeck coefficient of the solid solution without influencing the electrical conductivity. The Seebeck coefficient and power factor of Mg₂Si_0.375Sn_0.625 could reach -246 μV·K^-1 and 6.2 mW·m^-1·K^-2, respectively, at the optimal doping density of 3×10²⁰ cm^-3. The predicted and tested results of ZT maximum are 1.3 and 1.16 at T=700 K, respectively. In the medium temperature range of 550—800 K, the predicted and tested ZT values can keep above 1.0 and 0.9, respectively. Therefore, power factor optimization is an effective way to improve the thermoelectric properties of Mg₂Si_1-xSn_x crystal.

Key words： first principle calculation Mg₂Si_1-xSn_x thermoelectric properties directional solidification

Published: 12 September 2020

CLC number:

TG146.2+2

Fund:This work was financially supported by the National Natural Science Foundation of China (51904219), Natural Science Foundation of Xi'an Aeronautical University (2019KY0203).

About author:: Xin Lireceived his D. E. degree in materials science from Northwestern Polytechnical University in 2018. He is currently a lecture at the School of Material Science and Engineering, Xi'an Aeronautical University. His research has focused on directional solidification, thermoelectric materials and first-principle calculation.

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	LI Xin
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Cite this article:

LI Xin,XIE Hui,WEI Xin, et al. Thermoelectric Properties Prediction of Mg₂Si_1-xSn_x Alloys by First Principle Calculation[J]. Materials Reports, 2020, 34(18): 18098-18103.

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http://www.mater-rep.com/EN/10.11896/cldb.19120244 OR http://www.mater-rep.com/EN/Y2020/V34/I18/18098

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