Structural, Chemical, Electrical, and Thermal Properties of n-Type NbFeSb

We report on the structural, chemical, electrical, and thermal properties of n-type polycrystalline NbFeSb synthesized by induction melting of the elements. Although several studies on p-type conduction of this half-Heusler composition have recently been reported, including reports of relatively high thermoelectric properties, very little has been reported on the transport properties of n-type compositions. We combine transport property investigations together with short- and long-range structural data obtained by Mössbauer spectroscopy of iron-57 and antimony-121 and by neutron total scattering, as well as first-principles calculations. In our investigation, we show that n-type conduction can occur from antiphase boundaries in this material. This work is intended to provide a greater understanding of the fundamental properties of NbFeSb as this material continues to be of interest for potential thermoelectric applications.