Type-I clathrate Ba8NixSi46-x: Phase relations, crystal chemistry and thermoelectric properties
- Autor(en)
- Matthias Falmbigl, Mingxing Chen, Andrij Grytsiv, Peter Franz Rogl, Esmaeil Royanian, Herwig Michor, Ernst Bauer, Raimund Podloucky, Gerald Giester
- Abstrakt
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(en)
- Institut für Physikalische Chemie, Institut für Mineralogie und Kristallographie
- Externe Organisation(en)
- Technische Universität Wien
- Journal
- Dalton Transactions
- Band
- 41
- Seiten
- 8839-8849
- Anzahl der Seiten
- 11
- ISSN
- 1477-9226
- DOI
- https://doi.org/10.1039/c2dt30279a
- Publikationsdatum
- 2012
- Peer-reviewed
- Ja
- ÖFOS 2012
- 104017 Physikalische Chemie, 105113 Kristallographie
- Link zum Portal
- https://ucrisportal.univie.ac.at/de/publications/2005eb85-9bc7-4f5e-b926-72e444de7f62