| Cite this article as: 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.(原子与分子物理学报), 2025, 42: 016006 (in Chinese) |
| Study on the properties of lanthanum doped zinc oxide based on first principles |
| Hits 285 Download times 71 Received:April 16, 2023 Revised:May 25, 2023 |
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| DOI
10.19855/j.1000-0364.2025.016006 |
| Key Words
Zinc oxide First principles Rare earth elements Band structure Electronic density of state |
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| Abstract
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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. |
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