View : 3559 Download: 0
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
- 위대현
- Issue Date
- 2015
- Journal Title
- PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- ISSN
- 1463-9076
1463-9084
- Citation
- PHYSICAL CHEMISTRY CHEMICAL PHYSICS vol. 17, no. 47, pp. 31735 - 31740
- Publisher
- ROYAL SOC CHEMISTRY
- Indexed
- SCIE; 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:
- 공과대학 > 환경공학과 > Journal papers
- Files in This Item:
There are no files associated with this item.
- Export
- RIS (EndNote)
- XLS (Excel)
- XML