Type-I clathrate Ba8NixSi46-x: Phase relations, crystal chemistry and thermoelectric properties
- Author(s)
- Matthias Falmbigl, Mingxing Chen, Andrij Grytsiv, Peter Franz Rogl, Esmaeil Royanian, Herwig Michor, Ernst Bauer, Raimund Podloucky, Gerald Giester
- Abstract
The phase relations, crystal structure and thermoelectric properties of the type-I solid solution Ba8NixSi46-x were investigated. Based on X-ray diffraction, differential thermal analysis and electron probe microanalysis data, a partial phase diagram was constructed for the Si-rich part of ternary system Ba-Ni-Si at 800 °C. The solubility range of Ni in the clathrate-I phase at 800 °C was determined (2.9 = x = 3.8) and thermoelectric properties, namely electrical resistivity, Seebeck-coefficient and thermal conductivity, were measured in the temperature range from 300 to 850 K. A shift of the thermoelectric properties from a predominantly metallic to a more semiconducting behavior was observed for an increasing Ni-content. Density functional calculations revealed a significant decrease of the gap width in the density of states induced by the incorporation of Ni. Electrical resistivity and Seebeck coefficients for Ba8NixSi46-x with 3.3 = x = 3.8 have been modeled within the rigid band approximation.
- Organisation(s)
- Department of Physical Chemistry, Department of Mineralogy and Crystallography
- External organisation(s)
- Technische Universität Wien
- Journal
- Dalton Transactions
- Volume
- 41
- Pages
- 8839-8849
- No. of pages
- 11
- ISSN
- 1477-9226
- DOI
- https://doi.org/10.1039/c2dt30279a
- Publication date
- 2012
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 104017 Physical chemistry, 105113 Crystallography
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/typei-clathrate-ba8nixsi46x-phase-relations-crystal-chemistry-and-thermoelectric-properties(2005eb85-9bc7-4f5e-b926-72e444de7f62).html