Electronic structure of the Co4Sn6Te6 ternary skutterudite phase

The electronic structure of Co4Sn6–x Te6+x (x = 0, 1) ternary skutterudite systems has been investigated using ab ‐initio band structure computation. The x = 0 system is a semiconductor like the binary Co4Sb12, but with a lower band gap. The best dopant concentration for Co4Sn6Te6 is estimated to be...

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Bibliographic Details
Published in:Physica status solidi. PSS-RRL. Rapid research letters 2007-11, Vol.1 (6), p.244-246
Main Authors: Bertini, Luca, Cenedese, Simone
Format: Article
Language:English
Subjects:
66.70.+f
71.20.Nr
72.20.Dp
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Summary:The electronic structure of Co4Sn6–x Te6+x (x = 0, 1) ternary skutterudite systems has been investigated using ab ‐initio band structure computation. The x = 0 system is a semiconductor like the binary Co4Sb12, but with a lower band gap. The best dopant concentration for Co4Sn6Te6 is estimated to be lower than that of Co4Sb12, with the highest electronic fig‐ ure‐of‐merit ZeT for the n‐doped system. Finally, the increased charge transfer between the 8c Co and 24g Sn and Te atoms in Co4Sn6Te6 compared to that of Co4Sb12 could be one reason for the observed decrease of thermal conductivity in ternary skutterudite systems. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) In this Letter the authors present the electronic structure and electronic transport properties predicted by ab initio calculations for Co4Sn6Te6. The results highlight one of the main effects that could be responsible for the lowering of thermal conductivity in ternary skutterudite phases.
ISSN:1862-6254
1862-6270
DOI:10.1002/pssr.200701164