Nanostructured Co1-xNix(Sb1-yTey)3 skutterudites: theoretical modeling, synthesis and thermoelectric properties

Stiewe, Christian, Bertini, Luca, Toprak, Muhammet, Christensen, Mogens, Platzek, Dieter, Williams, Simon, Gatti, Carlo, Muller, Eckhard, Iversen, Bo B., Muhammad, Mamoun and Rowe, David Michael 2005. Nanostructured Co1-xNix(Sb1-yTey)3 skutterudites: theoretical modeling, synthesis and thermoelectric properties. Journal of Applied Physics 97 (4) , 044317. 10.1063/1.1852072

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Abstract

The properties of Te-doped Co(Sb1−yTey)3 and Te-Ni double-doped Co1−xNix(Sb1−yTey)3 nanostructured skutterudites were evaluated by means of x-ray powder diffraction, and transport properties measured on the synthesized samples have been compared with ab initio theoretical modeling. Theoretical optimal dopant contents have been evaluated according to the maximum value of the power factor, calculating the electronic transport properties from the ab initio material band structure using semiclassical Boltzmann transport theory. The samples have been synthesized by chemical alloying with Te substitution for Sb up to 2.5 at. % and Ni substitution for Co up to 2.0 at. %. X-ray powder diffraction has been performed on all samples to reveal information about phase purity and Rietveld refinement was performed for the phase composition and cell parameter. The thermoelectric properties of the resulting consolidates were investigated in a temperature range from 300 to 723 K using various measurement facilities. A standardization and round robin program was started among the participating evaluation laboratories in order to ensure reliability of the data obtained. The significant reduction in thermal conductivity, when compared to highly annealed CoSb3, could be proved which is caused by the nanostructuring, resulting in a high concentration of grain boundaries. A combination of substitution levels for Ni and Te has been found resulting in the largest ZT value of 0.65 at 680 K among unfilled skutterudite materials.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Engineering
Uncontrolled Keywords:	cobalt compounds, nickel compounds, nanostructured materials, alloying, nanotechnology, annealing, Fermi level, valence bands, Seebeck effect, thermal conductivity, grain boundaries, impurity distribution, chemical exchanges, ab initio calculations, density functional theory, Boltzmann equation, X-ray diffraction
Additional Information:	Publisher's copyright requirements "Copyright (2004) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Tian, Y and Li, G and Shinar, J and Wang, N. L. and Cook, B A and Anderegg, J. W. and Constant, A. P. and Russell, A M and Snyder, John Evan (2004) Electrical transport in amorphous semiconducting AlMgB14 films. Applied Physics Letters , 85 (7). pp. 1181-1183. ISSN 10773118 (10.1063/1.1781738)and may be found at http://apl.aip.org/resource/1/applab/v85/i7/p1181_s1."
Publisher:	American Institute of Physics
ISSN:	1089-7550
Last Modified:	27 May 2023 00:32
URI:	https://orca.cardiff.ac.uk/id/eprint/1947

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