Exploring the electronic fitness function, effective mass, elastic and transport properties of RhTiP Half-Heusler alloy

Abstract Half Heusler alloys are among the most studied materials because of their high performance as thermoelectric materials. In view of this, we present ab - initio electronic and thermoelectric properties of RhTiP. In this work, DFT-GGA(PBEsol) was used to obtained lattice constant and electronic band structure and Elastic properties. Semi-classical Boltzmann theory was used to obtain the Seebeck coefficient, electrical conductivity, power factor, and electronic fitness function. The lattice constant of RhTiP is 5.69 A , and the band structure shows that RhTiP has an indirect bandgap of 0.83 eV. The Elastic properties predict the mechanical stability of RhTiP. The Seebeck coefficient of 368.23 μV/K and power factor of 0.51 mW/m K 2 at 800 K are obtained from this calculation, Electronic Fitness Function of 1.13 is obtained at 800 K. From our results, it shows that RhTiP is a good thermoelectric material.