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Issue 25, 2015
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Optimizing the thermoelectric performance of low-temperature SnSe compounds by electronic structure design

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Abstract

Recently, the SnSe compound was reported to have a peak thermoelectric figure-of-merit (ZT) of ∼2.62 at 923 K, but the ZT values at temperatures below 750 K are relatively low. In this work, the electronic structures of SnSe are calculated using the density functional theory, and the electro- and thermo-transport properties upon carrier density are evaluated by the semi-classic Boltzmann transport theory, revealing that the calculated ZT values along the a- and c-axes below 675 K are in agreement with reported values, but that along the b-axis can be as high as 2.57 by optimizing the carrier concentration to n ∼ 3.6 × 1019 cm−3. It is suggested that a mixed ionic–covalent bonding and heavy-light band overlapping near the valence band are the reasons for the higher thermoelectric performance.

Graphical abstract: Optimizing the thermoelectric performance of low-temperature SnSe compounds by electronic structure design

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Publication details

The article was received on 06 Mar 2015, accepted on 20 May 2015 and first published on 20 May 2015


Article type: Paper
DOI: 10.1039/C5TA01703C
Citation: J. Mater. Chem. A, 2015,3, 13365-13370
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    Optimizing the thermoelectric performance of low-temperature SnSe compounds by electronic structure design

    A. J. Hong, L. Li, H. X. Zhu, Z. B. Yan, J.-M. Liu and Z. F. Ren, J. Mater. Chem. A, 2015, 3, 13365
    DOI: 10.1039/C5TA01703C

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