Computational prediction of a high ZT of n-type Mg3Sb2-based compounds with isotropic thermoelectric conduction performance. Issue 11 (2nd March 2018)

• Record Type: Journal Article
• Authors: Li, Juan; Zheng, Shuqi; Fang, Teng; Yue, Luo; Zhang, Shuai; Lu, Guiwu
• Is Part Of: Physical chemistry chemical physics. Volume 20:Issue 11(2018)
• Page Start: 7686
• Page End: 7693
• Publication Date: 2018-03-02
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c7cp08680f
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : The maximum ZT of n-type Mg3 Sb2 can be up to 3.1. Abstract : N-type Mg3 Sb2 -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 Mg3 Sb2 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 Mg3 Sb2 possesses an isotropic character in thermoelectric transport. Furthermore, the calculated lattice thermal conductivity κ L reveals that the unusually low κ L in Mg3 Sb2 predominantly originates from the large Grüneisen parameter γ .