Electronic structure and transport properties of single and double filled CoSb3 with atoms Ba, Yb and In

We report an investigation of the electronic structures and electrical transport properties of the single-filled and double-filled CoSb3 skutterudites with Ba, Yb and In atoms by density functional calculations and Boltzmann transport theory. The band structure and the density of states of single and double filled CoSb3 are calculated and discussed. Based on the results of the band structure, the temperature dependence of Seebeck coefficients, the electrical conductivity, the power factor and the carrier concentration are computed, which are generally in good agreement with the experimental data. The results indicate that the combination of (Ba, In) could greatly improve the thermoelectric properties while the combination of (In, Yb) and (Ba, Yb) would have negative effect on the power factors, due to the fact that the interaction of Yb atoms with CoSb3 would result in a reduction of the electron mobility. (C) 2011 American Institute of Physics. [doi:10.1063/1.3596811]