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

被引：6

作者：

Li, Xin ^{[1
]}

Li, Shuangming ^{[1
]}

Feng, Songke ^{[2
]}

Zhong, Hong ^{[1
]}

机构：

[1] Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Shaanxi, Peoples R China

[2] Northwest A&F Univ, Coll Mech & Elect Engn, Yangling 712100, Peoples R China

来源：

JOURNAL OF ELECTRONIC MATERIALS | 2018年 / 47卷 / 02期

基金：

中国国家自然科学基金;

关键词：

First principles calculation; Mg2Si1-xSnx compounds; band structure convergence; thermoelectric properties; ELECTRONIC-STRUCTURE; POWER-FACTOR; PERFORMANCE; BULK; CONVERGENCE; TRANSPORT; PBTE;

D O I：

10.1007/s11664-017-5890-1

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

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 mu V K-1 at the optimal doping density of 3 x 10(20) 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.

引用

页码：1022 / 1029

页数：8

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