Electronic, optical and thermoelectric properties of FeZrP compound determined first-principles calculations.

In this study, based on the density functional theory and semi-classical Boltzmann transport theory, we investigated the structural, thermoelectric, optical and phononic properties of the FeZrP compound. The results of the electronic band structure analysis indicate that FeZrP is an indirect band gap semiconductor in the spin-down state with the band gap of 0.48 eV. Thermoelectric properties in the temperature range of 300-800 K were calculated. FeZrP exhibits the high Seebeck coefficient of 512 μV K at room temperature along with the huge power factor of 19.21 × 10 W m K s at 800 K, suggesting FeZrP as a potential thermoelectric material. The Seebeck coefficient decreased with an increase in temperature, and the highest value was obtained for p-type doped FeZrP when the optimum carrier concentration was 0.22 × 10 cm; the n-type doped FeZrP had high electrical conductivity than the p-type doped FeZrP. Thermal conductivity increased with an increase in chemical potential. Optical calculations illustrated that there was a threshold in the imaginary dielectric function for the spin-down channel. Spin-dependent optical calculations showed that the intraband contributions affected only the spin-up optical spectra due to the free-electron effects. Generally, the results confirmed that the intraband contribution had the main role in the optical spectra in the low energy infra-red and visible ranges of light. We also presented the phononic properties and found that these materials were dynamically stable.