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Thermoelectric Properties Prediction of n-Type Mg2Si1−x Sn x Compounds by First Principles Calculation

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Abstract

A comprehensive analysis has been made of the n-type Mg2Si1− x Sn x (0.25 ≤ x ≤ 0.75) compounds by the first principles calculation method. The calculated band structures in n-type Mg2Si1− x Sn x show the conduction band convergence directly. This convergence in energy at x = 0.625 can enhance the Seebeck coefficient of the solid solution in comparison with other Sn contents. The Seebeck coefficient of Mg2Si0.375Sn0.625 could reach − 246 μV K−1 at the optimal doping density of 3 × 1020 cm−3. The enhancement of the Seebeck coefficient in the Mg2Si0.375Sn0.625 alloy results in a higher power factor of 6.2 mW m−1 K−2 at T = 550 K, and the predicted figure of merit is 1.53 at T = 700 K. Additionally, the ZT values can be maintained larger than 1.4 in a wide temperature range from 550 K to 800 K.

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Authors and Affiliations

  1. State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an, 710072, People’s Republic of China

    Xin Li, Shuangming Li & Hong Zhong

  2. College of Mechanical and Electronic Engineering, Northwest A&F University, Yangling, 712100, People’s Republic of China

    Songke Feng

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  1. Xin Li
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  2. Shuangming Li
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  4. Hong Zhong
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Correspondence to Xin Li.

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Li, X., Li, S., Feng, S. et al. Thermoelectric Properties Prediction of n-Type Mg2Si1−x Sn x Compounds by First Principles Calculation. J. Electron. Mater. 47, 1022–1029 (2018). https://doi.org/10.1007/s11664-017-5890-1

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