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<p>Crystallographic and electronic properties of copper doped monoclinic ZrO<sub>2</sub> (m-ZrO<sub>2</sub>) is investigated utilizing density functional theory calculations. Formation energies of the Cu impurity in the investigated doping sites in m‑ZrO<sub>2</sub> suggest that Cu substitution for Zr (Cu<sub>Zr</sub>) is generally more favorable under oxygen-rich conditions. Substitution of Cu for O&#xa0;becomes significant under oxygen-lean conditions. However, the formation energy obtained for Cu substituting&#xa0;O, is relatively high and positive (1.63 eV) demonstrating the difficulty of formation. Cu substituting for Zr in m‑ZrO<sub>2</sub> with different oxygen vacancy (<i>V</i><sub>O</sub>) positions relative to the Cu impurity is simulated. The structural calculation shows that <i>V</i><sub>O</sub> occupies a&#xa0;site near the Cu impurity. The cumulative impact of Cu and <i>V</i><sub>O</sub> on structural and optical properties of the host m‑ZrO<sub>2</sub> is investigated. In comparison to pure ZrO<sub>2</sub>, the band gap of Cu-doped ZrO<sub>2</sub> with oxygen vacancies is reduced by 30%. The energy band gap reduction relates to the creation of spin-polarized gap states. This band gap reduction reduces the band gap of the doped system to the energy range in the visible region and thus increases its ability for absorption. The obtained results indicate that Cu-doped m‑ZrO<sub>2−</sub><sub><i>x</i></sub> serves as an effective route for the light absorption and is efficiency is of a&#xa0;visible-light photocatalyst.</p>

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Synergistic effect of Cu impurity and oxygen vacancies on the photocatalytic performance of monoclinic ZrO2

  • 期刊论文

  • 发表日期：

    2025年5月1日

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  • Zahraa Abd Al-Hussein,
  • Raied A. S. AL-Hamadany

摘要

Crystallographic and electronic properties of copper doped monoclinic ZrO2 (m-ZrO2) is investigated utilizing density functional theory calculations. Formation energies of the Cu impurity in the investigated doping sites in m‑ZrO2 suggest that Cu substitution for Zr (CuZr) is generally more favorable under oxygen-rich conditions. Substitution of Cu for O becomes significant under oxygen-lean conditions. However, the formation energy obtained for Cu substituting O, is relatively high and positive (1.63 eV) demonstrating the difficulty of formation. Cu substituting for Zr in m‑ZrO2 with different oxygen vacancy (VO) positions relative to the Cu impurity is simulated. The structural calculation shows that VO occupies a site near the Cu impurity. The cumulative impact of Cu and VO on structural and optical properties of the host m‑ZrO2 is investigated. In comparison to pure ZrO2, the band gap of Cu-doped ZrO2 with oxygen vacancies is reduced by 30%. The energy band gap reduction relates to the creation of spin-polarized gap states. This band gap reduction reduces the band gap of the doped system to the energy range in the visible region and thus increases its ability for absorption. The obtained results indicate that Cu-doped m‑ZrO2−x serves as an effective route for the light absorption and is efficiency is of a visible-light photocatalyst.