Optical and thermoelectric response of RhTiSb half-Heusler

Abstract

Structural, electronic, optical and thermoelectric response of the cubic RhTiSb compound is reported using TB-mBJ potential. The calculated results for the band structure and DOS confirm that the RhTiSb is a nonmagnetic (NM) semiconductor with an indirect bandgap of 0.71 eV. The main optical parameters such as dielectric function, absorption coefficient, refractive index and optical reflectivity were estimated for emission upto 14 eV. The RhTiSb half-Heusler exhibits a maximum absorption in the visible and ultraviolet region. By using the Boltzmann transport equations as incorporated in BoltzTraP code, the thermoelectric characteristics were calculated. The main properties which describe the aptitude of material in thermoelectric environment such as Seebeck coefficient and figure of merit were calculated. The high values of figure-of-merit (ZT [Formula: see text] 0.7) were observed in large range of temperature indicating that RhTiSb have a good thermoelectric performance.