Half-Heuslers compounds or alloys, low toxicity and future TE properties have attracted great interest from researchers in order to achieve sustainable growth. In addition, half-Heusler materials are also attractive due to their possible potential for medium and high temperature TE propertiesThe pressure effects of structural, electronic, and thermoelectric properties of Half- Heusler semiconductor compound NiScSb with 18 valence electron count which has cubic structure with space group F43m (No. 216) with regard to the first-principles computations have been investigated. To calculate the thermoelectric properties of NiScSb, semi-classical Boltzmann transport theory was considered. According to the obtained band structure, this compound is a semiconductor which has band gap 0.185 eV. For different pressure, depend on a carrier consantration, chemical potential and temperature, the electrical conductivity, the Seebeck coefficient, electronic thermal conductivity, power factor and figure of merit (ZT) were investigated. For room temperature, NiScSb has a high power factor for n-type doping at 0GPa while for p-type doping at 50GPa. It may be concluded that pressure has improving effects on the efficiency of NiScSb as a thermoelectric material. The calculated results indicate that the investigated material may be used for thermoelectric applications. This Half-Heusler semiconductor compound has been investigated as thermoelectric material for the first time.
Anahtar Kelimeler: Pressure, Ab initio, Half Heusler, Thermoelectric