| Cite this article as: Xiong Wei,Ren Hao. A Study of Zirconia doping with Rare-earth Elements Er, Yb and Y by First-principles Calculations [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 016005 (in Chinese) |
| A Study of Zirconia doping with Rare-earth Elements Er, Yb and Y by First-principles Calculations |
| Hits 80 Download times 26 Received:April 13, 2023 Revised:May 07, 2023 |
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| DOI
10.19855/j.1000-0364.2025.016005 |
| Key Words
zirconia first-principles electronic structure optical property |
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| Abstract
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| Zirconia has the merits of low phonon energy, high dielectric constant and wide band gap. Besides this, cubic zirconia (cZrO2) also have excellent transparency. These properties make it a suitable basis for up-conversion luminescent materials. In this work, the electronic structures and optical properties of cZrO2 doping with Rare-earth Elements Er, Yb and Y were calculated. The computation employed the first principle pseudo potential method of plane wave based on the density functional theory. The results show that cZrO2 changes from indirect band gap material into direct type after doping Y element. After Er and Yb are added, Fermi level of cubic zirconia moves into valence band, and its band gap reduces. Co-doping of Y and Er increases the absorption ability of cZrO2 on near infrared bands. And the absorption of near infrared light are further enhanced with adding Yb element. |
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