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

摘要

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 5.69A, 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/mK~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.