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

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.

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1370999
DOE Contract Number:
SC0001299; FG02-09ER46577
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Materials Chemistry. A; Journal Volume: 3; Journal Issue: 25; Related Information: S3TEC partners with Massachusetts Institute of Technology (lead); Boston College; Oak Ridge National Laboratory; Rensselaer Polytechnic Institute
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; solar (photovoltaic); solar (thermal); solid state lighting; phonons; thermal conductivity; thermoelectric; defects; mechanical behavior; charge transport; spin dynamics; materials and chemistry by design; optics; synthesis (novel materials); synthesis (self-assembly); synthesis (scalable processing)

Citation Formats

Hong, A. J., Li, L., Zhu, H. X., Yan, Z. B., Liu, J. -M., and Ren, Z. F. Optimizing the thermoelectric performance of low-temperature SnSe compounds by electronic structure design. United States: N. p., 2015. Web. doi:10.1039/c5ta01703c.
Hong, A. J., Li, L., Zhu, H. X., Yan, Z. B., Liu, J. -M., & Ren, Z. F. Optimizing the thermoelectric performance of low-temperature SnSe compounds by electronic structure design. United States. doi:10.1039/c5ta01703c.
Hong, A. J., Li, L., Zhu, H. X., Yan, Z. B., Liu, J. -M., and Ren, Z. F. Thu . "Optimizing the thermoelectric performance of low-temperature SnSe compounds by electronic structure design". United States. doi:10.1039/c5ta01703c.
@article{osti_1370999,
title = {Optimizing the thermoelectric performance of low-temperature SnSe compounds by electronic structure design},
author = {Hong, A. J. and Li, L. and Zhu, H. X. and Yan, Z. B. and Liu, J. -M. and Ren, Z. F.},
abstractNote = {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.},
doi = {10.1039/c5ta01703c},
journal = {Journal of Materials Chemistry. A},
number = 25,
volume = 3,
place = {United States},
year = {Thu Jan 01 00:00:00 EST 2015},
month = {Thu Jan 01 00:00:00 EST 2015}
}