| 引用本文格式: 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., 2025, 42(1): 016005 (in Chinese) 熊威,任浩. 稀土元素Er、Yb和Y掺杂ZrO2的第一性原理研究 [J]. 原子与分子物理学报, 2025, 42(1): 016005] |
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| 稀土元素Er、Yb和Y掺杂ZrO2的第一性原理研究 |
| A Study of Zirconia doping with Rare-earth Elements Er, Yb and Y by First-principles Calculations |
| 摘要点击 139 全文点击 76 投稿时间：2023-04-13 修订日期：2023-05-07 |
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| DOI编号
10.19855/j.1000-0364.2025.016005 |
| 中文关键词
氧化锆 第一性原理 电子结构 光学性质 |
| 英文关键词
zirconia first-principles electronic structure optical property |
| 基金项目
重庆交通大学科研启动经费项目(项目编号：F1220024) |
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| 中文摘要
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| 氧化锆具有声子能量低，介电常数高和带隙较宽等优良特性，并且立方相的氧化锆（cZrO2）透光率高，适合作为上转换发光材料的基质。采用基于密度泛函理论（DFT）的第一性原理平面波赝势法研究了稀土元素Er、Yb和Y掺杂cZrO2的电子结构和光学性质。计算结果显示，掺入Y元素后，cZrO2转变为直接带隙材料，继续掺入Er和Yb原子后，费米能级移动到价带内，带隙显著减小。Y和Er混掺后，增强了cZrO2在近红外波段的吸收能力。继续掺入Yb后，cZrO2对近红外波段的吸收能力有了进一步地增加。 |
| 英文摘要
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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. |
