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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 rock-salt structure, which is the 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 find rock-salt SnSe possesses low lattice thermal conductivity, which can be well interpreted by the calculated phonon spectrum and mean free path. Electrical transport properties are discussed based on the electronic band structure of rock-salt SnSe. Results show that the maximum ZTs are ~ 0.85 (~ 900 K) and ~ 0.82 (~ 700 K) for p- and n-type rock-salt SnSe, respectively. The ZTave are ~ 0.54 and ~ 0.67 in 300-900 K for p- and n-type rock-salt SnSe, respectively. Our results indicate rock-salt SnSe is a promising thermoelectric material.

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Publication details

The article was received on 19 Mar 2018, accepted on 30 Apr 2018 and first published on 02 May 2018


Article type: Paper
DOI: 10.1039/C8TC01314D
Citation: J. Mater. Chem. C, 2018, Accepted Manuscript
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    Thermoelectric transport properties of rock-salt SnSe: First-principles investigation

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

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