Electronic Structure and Transport Properties of Ternary Skutterudite: CoX(3/2)Y(3/2)

Electronic properties of ternary skutterudites AX(3/2)Y(3/2) (A=Co, X=Ge, Sn and Y=S, Te) are investigated using first principles calculations to clarify recent experimental results. Band derivatives are computed accurately within an approach based on Maximally Localized Wannier Functions (MLWFs). Band structures exhibit larger effective masses compared to parental binary CoSb(3). Our results also indicate a more parabolic dispersion near the top of the valence band and a multivalley character in both conduction and valence band. Despite the improved thermopower these skutterudites has relatively low power factor due to increased resistivity. The fundamental cause of such large resistivity seems to be associated with the ionicity of the bonding.


Published in:
Materials and Devices for Thermal-to-Electric Energy Conversion, 1166, 109-114
Year:
2009
Publisher:
Materials Research Society
Keywords:
Laboratories:




 Record created 2012-06-29, last modified 2018-09-13


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