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First principles calculations are used to investigate electronic bandstructure and vibrational spectra of pnictogen substituted ternaryskutterudites. We compare the results with the prototypical binary compositionCoSb$_3$ to identify the effects of substitutions on the Sb site, and evaluatethe potential of ternary skutterudites for thermoelectric applications.Electronic transport coefficients are computed within the Boltzmann transportformalism assuming a constant relaxation time, using a new methodology based onmaximally localized Wannier function interpolation. Our results point to alarge sensitivity of the electronic transport coefficients to carrierconcentration and to scattering mechanisms associated with the enhancedpolarity. The ionic character of the bonds is used to explain the detrimentaleffect on the thermoelectric properties.

Electronic, vibrational and transport properties of pnictogen substituted ternary skutterudites