Strong Reduction of Thermal Conductivity and Enhanced Thermoelectric Properties in CoSbS1-xSex Paracostibite

In order to reduce the thermal conductivity of CoSbS, a newly developed thermoelectric semiconductor, we have aimed at intentionally induce atomic disorder in its structure. This endeavor was guided by Density Functional Theory(DFT) calculations which indicated that substituting sulfur with selenium...

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Bibliographic Details
Published in:Scientific reports 2017-04, Vol.7 (1), p.46630-46630, Article 46630
Main Authors: Chmielowski, Radoslaw, Bhattacharya, Sandip, Jacob, Stéphane, Péré, Daniel, Jacob, Alain, Moriya, Kenzo, Delatouche, Bruno, Roussel, Pascal, Madsen, Georg, Dennler, Gilles
Format: Article
Language:English
Subjects:
639/166/987
639/301/1034
639/638/298
Chemical Sciences
Heat conductivity
Humanities and Social Sciences
Inorganic chemistry
multidisciplinary
Point defects
Science
Selenium
Sulfur
Thermal conductivity
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Summary:In order to reduce the thermal conductivity of CoSbS, a newly developed thermoelectric semiconductor, we have aimed at intentionally induce atomic disorder in its structure. This endeavor was guided by Density Functional Theory(DFT) calculations which indicated that substituting sulfur with selenium might be easily achievable experimentally because of the low formation energy of this point defect. Thereby, CoSbS 1−x Se x compounds having 0 ≤  x  ≤ 1 have been synthesized by solid state reaction. Besides the expected semiconducting paracostibite phase, we have observed the appearance of a semimetallic costibite phase, never reported experimentally before. This cross-fertilized theoretical and experimental approach allowed us to reduce by 50% the thermal conductivity of paracostibite and therefore reach a maximum z T of 0.62 at 730 K. This makes this entirely new CoSbS 1−x Se x alloy very attractive for further optimizations and potential usage in thermoelectric applications.
ISSN:2045-2322
2045-2322
DOI:10.1038/srep46630