Transport and Electronic Properties of Zn 0.88 Eu 0.06 Al 0.06 O as an Oxide Thermoelectric Material for High‐Temperature Energy Conversion: Ab−Initio Study

The major aim of our research was to investigate the electronic and transport properties of a codoped zinc oxide material, Zn 0.88 Eu 0.06 Al 0.06 O. We employed first‐principles calculations combined with the semiclassical Boltzmann transport theory in our analysis. The results revealed that the addition of europium and aluminum increased the lattice parameter of the crystal. On the other hand, the band structure indicated that the material displayed n‐type semiconductor behavior, with the conduction band minimum crossing the Fermi level. Moreover, the presence of Al and Eu states at the Fermi level positively impacted the thermoelectric properties. The transport properties of zinc oxide were slightly changed, and the figure of merit was improved. By adding Al and Eu impurities either separately or simultaneously, the Seebeck coefficient increased while the thermal conductivity decreased. The codoped compound Zn 0.88 Eu 0.06 Al 0.06 O exhibited the highest figure of merit, ZT of 0.80, and a significant reduction in thermal conductivity of 1 WK −1 m −1 at 1200 K, making it a better performer than Zn 0.94 Al 0.06 O. These findings suggest that Zn 0.88 Eu 0.06 Al 0.06 O could potentially be used as thermoelectric materials for high‐temperature energy conversion.