Validity of Rigid-Band Approximation in the Study of Thermoelectric Properties of p-Type FeNbSb-Based Half-Heusler Compounds

TLDR: In this article, the authors investigated the validity of the rigid-band approximation (RBA) in heavily doped p-type FeNbSb by calculating the electronic structure and Seebeck coefficient of pure and Ti-, Zr-, Hf-, and Ce-doped FeSb using ab initio calculations.

Abstract: Recently, we calculated the thermoelectric properties of p-type FeNbSb half-Heusler compounds by employing the rigid-band approximation (RBA) (Fang et al., RSC Adv 6:10507–10512, 2016). Traditionally, the RBA is used to understand and guide doping in semiconductors. It is therefore important to verify its reliability. To this end, we have investigated the validity of the RBA in heavily doped p-type FeNbSb by calculating the electronic structure and Seebeck coefficient of pure and Ti-, Zr-, Hf-, and Ce-doped FeNbSb using ab initio calculations. The results confirm that Ti, Zr, and Hf doping at Nb site shows rigid-band-like behavior, unlike Ce doping, which changes the density of states. We also calculated the electrical transport properties of the doped systems, indicating that the power factor of Ce-doped FeNbSb is lower than those of Ti-, Zr-, and Hf-doped FeNbSb.