Issue 44, 2018

Thermoelectric transport properties of rock-salt SnSe: first-principles investigation

Abstract

Recently, orthorhombic SnSe has aroused extensive attention due to its promising thermoelectric performance. Using first-principles calculations, we investigate the thermoelectric transport properties of SnSe with a rock-salt structure, which is a common structure for these state-of-the-art thermoelectrics, PbQ (Q = Te, Se, S) and SnTe. Firstly, we calculated the phonon spectrum and elastic constant, which justify the thermodynamic and mechanic stability. We found that rock-salt SnSe possesses low lattice thermal conductivity, which can be well interpreted using the calculated phonon spectrum and mean free path. The electrical transport properties are discussed based on the electronic band structure of rock-salt SnSe. The results show that the maximum ZT values are ∼0.85 (∼900 K) and ∼0.82 (∼700 K) for p- and n-type rock-salt SnSe, respectively. The ZTave values are ∼0.54 (9.0 × 1019 cm−3) and ∼0.67 (8.0 × 1019 cm−3) at 300–900 K for p- and n-type rock-salt SnSe, respectively. Our results indicate that rock-salt SnSe is a promising thermoelectric material.

Graphical abstract: Thermoelectric transport properties of rock-salt SnSe: first-principles investigation

Article information

Article type
Paper
Submitted
19 3月 2018
Accepted
30 4月 2018
First published
02 5月 2018

J. Mater. Chem. C, 2018,6, 12016-12022

Thermoelectric transport properties of rock-salt SnSe: first-principles investigation

D. Wang, W. He, C. Chang, G. Wang, J. Wang and L. Zhao, J. Mater. Chem. C, 2018, 6, 12016 DOI: 10.1039/C8TC01314D

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