First-Principles investigations of the thermoelectric properties of CoHfSi half-Heusler alloy

In this work, density functional theory is performed to investigate the phonon dispersion, elastic, thermodynamic, and thermoelectric properties of half-Heusler alloy CoHfSi in Quantum espresso software using First-principles calculations. The alloy is found to be semiconducting with a band gap of 1.13 eV. The material is mechanically stable, as satisfied by the elastic properties in the thermo_pw package using Born-Huang stability criteria. Positive phonon frequencies determine that the material is dynamically stable. BoltzTrap code is utilized to determine the thermoelectric properties. The higher value of the Seebeck coefficient (150{\mu}V/K-250{\mu}V/K) is required for more conversion efficiency. zT increases with the temperature increase and reaches a maximum value of 3 at 850K.