Electronic structure of the Co4Sn6Te6 ternary skutterudite phase



The electronic structure of Co4Sn6–xTe6+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)