Herein, ZnO is used as the matrix while La as the doping element, and the band structure of the oxide system is calculated by first-principles. The La doped series oxides are synthesized by powder-metallurgy method. The first-principles calculation results show that La doping can converge the energy band and significantly increase the density of states near the Fermi level, enhanced by the hybridization between d-orbits of La atoms and d-orbits of Zn atoms and p-orbits of O atoms. With the increase of La element content, the electrical conductivity of the oxide gradually increases, and the Seebeck coefficient decreases to a certain extent, which is consistent with the first - principle calculation. As the doping of La element increases, the thermal conductivity of the oxide has been greatly reduced, resulting in a substantial improvement in the thermoelectric properties of the oxide. The best ZT value of ∼ 0.401 (873 K) can be obtained through proper amount of La doping (x = 0.04), which is ∼ 4.09 times as ∼ 0.098 of the pristine oxide ZnO at the same temperature.
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