标题：Validity of Rigid-Band Approximation in the Study of Thermoelectric Properties of p-Type FeNbSb-Based Half-Heusler Compounds
作者：Fang, Teng; Zheng, Shuqi; Zhou, Tian; Chen, Hong; Zhang, Peng
作者机构：[Fang, Teng; Zheng, Shuqi; Zhou, Tian; Chen, Hong] China Univ Petr, State Key Lab Heavy Oil Proc, Beijing 102249, Peoples R China.; [Fang, Teng; Zhe 更多
会议名称：35th International Conference on Thermoelectrics (ICT)
来源：JOURNAL OF ELECTRONIC MATERIALS
关键词：Thermoelectric; rigid-band approximation; first-principles calculations;; half-Heusler compounds
摘要：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.