| 引用本文格式: Wang Xin-Yue,Xu Zhong-Hua,Wu Guang-Cheng,Xie Fu-Zhuo,Yang Jian,Zhu Hui-Ya,Chen Chun-Yan. Study on the properties of lanthanum doped zinc oxide based on first principles [J]. J. At. Mol. Phys., 2025, 42(1): 016006 (in Chinese) 王馨悦,许钟华,吴光成,谢富焯,杨坚,祝辉亚,陈春燕. 基于第一性原理的镧掺杂氧化锌的性质研究 [J]. 原子与分子物理学报, 2025, 42(1): 016006] |
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| 基于第一性原理的镧掺杂氧化锌的性质研究 |
| Study on the properties of lanthanum doped zinc oxide based on first principles |
| 摘要点击 350 全文点击 122 投稿时间：2023-04-16 修订日期：2023-05-25 |
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| DOI编号
10.19855/j.1000-0364.2025.016006 |
| 中文关键词
氧化锌 第一性原理 稀土元素 能带 电子态密度 |
| 英文关键词
Zinc oxide First principles Rare earth elements Band structure Electronic density of state |
| 基金项目
中国大学生创新创业训练计划项目(S202210604038); 广西民族师范学院科学研究人才启动项目(2019BS002); 广西民族学院科研创新团队项目 |
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| 中文摘要
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| 本文采用第一性原理计算方法开展La掺杂ZnO的缺陷研究，分析了La在ZnO中的不同占位缺陷：替换位和间隙位缺陷的形成能、能带和态密度；证明了La掺杂ZnO的生长过程中，La替换Zn原子形成替换位缺陷的可能性要比进入间隙位形成间隙位缺陷大，而在形成替换位缺陷时，选择富氧的生长环境要比富锌的生长环境好，替换位缺陷有助于提高ZnO的导电能力，改善ZnO的性能。本文的研究结果能够为La掺杂ZnO的实验现象和应用方向提供一定的理论参考。 |
| 英文摘要
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| This article adopts the first principles calculation method to study the defects of La doped ZnO, and analyzes the different occupying defects of La in ZnO: the formation energy, energy band, and density of states of substitution and interstitial defects. It has been proven that during the growth process of La doped ZnO, the possibility of La atoms replacing of Zn atoms to form substitution site defects is greater than La atoms entering the interstitial site to form interstitial site defects. When forming substitution site defects, choosing an oxygen rich growth environment is better than the zinc rich growth environment. Substitution site defects help improve the conductivity of ZnO and improve its performance. The research results of this article can provide a certain theoretical reference for the experimental phenomena and application directions of La doped ZnO. |
