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The role of copper in the thermal conductivity of thermoelectric oxychalcogenides: do lone pairs matter?

Title
The role of copper in the thermal conductivity of thermoelectric oxychalcogenides: do lone pairs matter?
Authors
Vaqueiro, P.Al Orabi, R. A. R.Luu, S. D. N.Guelou, G.Powell, A. V.Smith, R. I.Song, J. -P.Wee, D.Fornari, M.
Ewha Authors
위대현
SCOPUS Author ID
위대현scopus
Issue Date
2015
Journal Title
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN
1463-9076JCR Link

1463-9084JCR Link
Citation
PHYSICAL CHEMISTRY CHEMICAL PHYSICS vol. 17, no. 47, pp. 31735 - 31740
Publisher
ROYAL SOC CHEMISTRY
Indexed
SCI; SCIE; SCOPUS WOS scopus
Document Type
Article
Abstract
Understanding the underlying mechanisms that suppress thermal conduction in solids is of paramount importance for the targeted design of materials for thermal management and thermoelectric energy conversion applications. Bismuth copper oxychalcogenides, BiOCuQ (Q = Se, Te), are highly crystalline thermoelectric materials with an unusually low lattice thermal conductivity of similar to 0.5 Wm(-1) K-1, a value normally found in amorphous materials. Here we unveil the origin of the unusual thermal transport properties of these phases. First principles calculations of the vibrational properties combined with analysis of in-situ neutron diffraction data, demonstrate that weak bonding of copper atoms within the structure leads to an unexpected vibrational mode at low frequencies, which is likely to be a major contributor to the low thermal conductivity of these materials. In addition, we show that anharmonicity and the large Gruneisen parameter in these oxychalcogenides are mainly related to the low frequency copper vibrations, rather than to the Bi3+ lone pairs.
DOI
10.1039/c5cp06192j
Appears in Collections:
엘텍공과대학 > 환경공학전공 > Journal papers
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