Band engineering and improved thermoelectric performance in M-doped SnTe (M = Mg, Mn, Cd, and Hg)

被引：97

作者：

Tan, X. J. ^{[1
]}

Shao, H. Z. ^{[1
]}

He, J. ^{[1
]}

Liu, G. Q. ^{[1
]}

Xu, J. T. ^{[1
]}

Jiang, J. ^{[1
]}

Jiang, H. C. ^{[1
]}

机构：

[1] Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Ningbo 315201, Zhejiang, Peoples R China

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2016年 / 18卷 / 10期

基金：

中国国家自然科学基金;

关键词：

TOTAL-ENERGY CALCULATIONS; ENHANCEMENT; CONVERGENCE; EFFICIENCY; TRANSPORT; PBTE;

D O I：

10.1039/c5cp07620j

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The electronic structures of M-doped SnTe (M = Mg, Mn, Cd, and Hg) are investigated by using first-principles calculations including spin-orbit coupling. It is found that Sn vacancy plays an important role in the band engineering of SnTe, showing a different property from its related compound PbTe. The enlarged band gap and reduced energy separation between two valence bands are in good agreement with experimental measurements. Both of the two band modifications lead to the increase of Seebeck coefficients, which is explicitly confirmed by the followed Boltzmann transport calculations. The calculated Seebeck coefficients for Mn-doped SnTe agree well with the experimental data in a broad range of carrier concentration. Owing to the improved Seebeck coefficients, Mn- and Cd-doped SnTe exhibit promising thermoelectric properties with ZT = 1.32 and 1.65 at around 800 K, respectively.

引用

页码：7141 / 7147

页数：7

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