Influence of noble metals on the electronic and optical properties of the monoclinic ZrO2: A first-principles study

摘要

The improvement of electronic and optical properties of the Zirconium dioxide (ZrO2) is very significance for the industrial applications. Here, we apply the first-principles calculations to study the influence of noble metals on the electronic and optical properties of the monoclinic ZrO2. As the doped element, three noble metals: Ru, Pd and Pt are considered. The calculated band gap of the bulk monoclinic ZrO2 is 4.063 eV. In particular, these noble metals improve the electronic properties of the monoclinic ZrO2, while the band gap of noble metals (TM) doped ZrO2 is smaller than the perfect ZrO2. The calculated band gap of the Ru-doped ZrO2 is 0.772 eV, which is smaller than the Pd-doped and Pt-doped ZrO2. Essentially, the improvement of electronic properties is that the additive noble metals result in the O (2p) state and Zr (4d) state occurs shift from the conduction band to the valence band. In particular, the introduction of noble metals leads to the light shifted optical adsorption for the monoclinic ZrO2.