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Electronic structure and transport properties of filled CoSb 3 skutterudites by first principles
Author(s) -
Hammerschmidt Lukas,
Paulus Beate
Publication year - 2016
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.201532609
Subject(s) - skutterudite , electronic structure , condensed matter physics , thermoelectric effect , materials science , electronic band structure , doping , lattice (music) , electronic band , thermoelectric materials , physics , thermodynamics , acoustics
The CoSb 3 skutterudite is a promising thermoelectric material with favorable electronic transport properties. Filling of the voids of CoSb 3 skutterudites bears the possibility to reduce the thermal conductivity often without deteriorating much the good electronic transport properties. In this work, we present a systematic comparison of Y x Co 4 Sb 12 with Y = Ga, In, Tl by first principles. We perform this analysis by computing the lattice structure, the electronic structure and the electronic transport properties and by comparing to experimental values. Our results indicate that while In and Tl occupy the vacant 2a Wyckoff positions, Ga tends to substitute Sb atoms. We show that the gradual filling leads to a gradual n‐type doping as well as a gradual change in the shape of the electronic band structure. Most of the change in the electronic structure is due to the increasing lattice parameter. However, for filling fractions that exceed x = 0.04 the rigid band structure model becomes increasingly inaccurate. This indicates an additional interaction of the Sb 4 rings with the filling elements. The latter is reflected in the atom projected band structure computations.