Electrical Transport Properties of Filled CoSb3 Skutterudites: A Theoretical Study

We present an investigation of electronic structures and electrical transport properties of some filled CoSb 3 skutterudites by combining ab initio projected augmented plane-wave calculations and Boltzmann transport theory with electron group velocity evaluated by the momentum matrix method. The sys...

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Bibliographic Details
Published in:Journal of electronic materials 2009-07, Vol.38 (7), p.1397-1401
Main Authors: Yang, Jiong, Xi, L., Zhang, W., Chen, L. D., Yang, Jihui
Format: Article
Language:English
Subjects:
Characterization and Evaluation of Materials
Chemistry and Materials Science
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electron states
Electronics and Microelectronics
Exact sciences and technology
Instrumentation
Materials Science
Methods of electronic structure calculations
Optical and Electronic Materials
Physics
Solid State Physics
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Summary:We present an investigation of electronic structures and electrical transport properties of some filled CoSb 3 skutterudites by combining ab initio projected augmented plane-wave calculations and Boltzmann transport theory with electron group velocity evaluated by the momentum matrix method. The systems are studied in a 2 × 2 × 2 supercell of Co 4 Sb 12 to reveal the effects induced by different filler atoms and their filling fractions. The temperature dependences of the Seebeck coefficient and power factor are studied, and they are in good agreement with experimental data. Our results reveal an optimal filling fraction for n -type filled CoSb 3 skutterudites and related compounds for achieving the highest power factor values.
ISSN:0361-5235
1543-186X
DOI:10.1007/s11664-009-0703-9