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Electronic structure of the Co 4 Sn 6 Te 6 ternary skutterudite phase
Author(s) -
Bertini Luca,
Cenedese Simone
Publication year - 2007
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.200701164
Subject(s) - skutterudite , ternary operation , dopant , materials science , doping , electronic structure , band gap , crystallography , semiconductor , thermoelectric effect , ab initio , condensed matter physics , chemistry , thermal conductivity , thermoelectric materials , thermodynamics , physics , optoelectronics , computer science , composite material , programming language , organic chemistry
The electronic structure of Co 4 Sn 6– x Te 6+ 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 Co 4 Sb 12 , but with a lower band gap. The best dopant concentration for Co 4 Sn 6 Te 6 is estimated to be lower than that of Co 4 Sb 12 , with the highest electronic fig‐ ure‐of‐merit Z e T for the n‐doped system. Finally, the increased charge transfer between the 8 c Co and 24 g Sn and Te atoms in Co 4 Sn 6 Te 6 compared to that of Co 4 Sb 12 could be one reason for the observed decrease of thermal conductivity in ternary skutterudite systems. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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