Issue 10, 2016
From the journal:

Physical Chemistry Chemical Physics

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

X. J. Tan,a   H. Z. Shao,a   J. He,a   G. Q. Liu,*a   J. T. Xu,*a   J. Jiang*a  and  H. C. Jianga  

* Corresponding authors

a Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Science, Ningbo 315201, China
E-mail: liugq@nimte.ac.cn, xujingtao@nimte.ac.cn, jjun@nimte.ac.cn

Abstract

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.

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

About
Cited by
Related
Download options Please wait...

Article information

DOI
https://doi.org/10.1039/C5CP07620J
Article type
Paper
Submitted
10 Dec 2015
Accepted
05 Feb 2016
First published
05 Feb 2016

Phys. Chem. Chem. Phys., 2016,18, 7141-7147

Permissions

Request permissions

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

X. J. Tan, H. Z. Shao, J. He, G. Q. Liu, J. T. Xu, J. Jiang and H. C. Jiang, Phys. Chem. Chem. Phys., 2016, 18, 7141 DOI: 10.1039/C5CP07620J

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements