Stability and Thermoelectric Properties of FeZrTe Alloy

We present a first attempt to untangle the capacity of FeZrTe half-Heusler as a thermoelectric material. The study is conducted by means of theoretical calculations based on the density functional theory (DFT) within the full-potential linearized augmented plane wave method. Phonon dispersion is computed using the finite displacement method and supercell approach by taking the equilibrium crystal structures obtained from DFT. The results show that the FeZrTe alloy is mechanically and dynamically stable in its type I structure. The FeZrTe alloy has a semiconducting character with a 1.4-eV band gap value, governed by strong p-d hybridization. The variation of thermoelectric properties as a function of carrier concentration and temperature has been studied and analyzed. All the results pave the way for the possible building of an n-p couple for a thermoelectric device.