| Er掺杂金刚石缺陷的第一性原理研究 |
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| 引用本文： | 谭心,张博晨,任元,陈成斌,刘岳飞.Er掺杂金刚石缺陷的第一性原理研究[J].人工晶体学报,2021,50(6):1023-1028. |
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| 作者姓名： | 谭心 张博晨 任元 陈成斌 刘岳飞 |
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| 作者单位： | 内蒙古科技大学机械工程学院,包头 014010 |
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| 基金项目： | 国家自然科学基金(61765012);内蒙古自然科学基金(2019MS05008);国家重点研发计划(2017YFF0207200, 2017YFF0207203);内蒙古自治区科技创新指导项目(2017CXYD-2,KCBJ2018031) |
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| 摘 要： | 本文以第一性原理计算为基础,研究了Er掺杂后金刚石的电子结构、能级跃迁及N、B原子共掺杂对金刚石Er相关缺陷的影响。首先对Er掺杂后金刚石的形成能与结合能进行计算,结果表明掺杂后的稳定结构为Er原子周围存在1个空位的结构,稳定价态为+3价。然后预测零点跃迁能(ZPL)是0.807 eV,对应激发的光子波长为1 536.289 nm。最后对N、B原子共掺杂计算,结果表明N、B原子的掺入可以使形成能降低,增加结构稳定性。Er掺杂金刚石使其在近红外光谱发光,为Er金刚石色心的应用提供了理论依据。
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| 关 键 词： | Er掺杂 金刚石缺陷 第一性原理 电子结构 能级跃迁 形成能 |
| 收稿时间： | 2021-03-08 |
First-Principle Study of Er-Doped Diamond Defects |
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| TAN Xin,ZHANG Bochen,REN Yuan,CHEN Chengbin,LIU Yuefei.First-Principle Study of Er-Doped Diamond Defects[J].Journal of Synthetic Crystals,2021,50(6):1023-1028. |
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| Authors: | TAN Xin ZHANG Bochen REN Yuan CHEN Chengbin LIU Yuefei |
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| Affiliation: | School of Mechanical Engineering, Inner Mongolia University of Science and Technology, Baotou 014010, China |
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| Abstract: | In this paper, the electronic structure, energy transition, and the effect of co-doping of N and B atoms on Er-doped diamond defects were investigated based on first-principles calculations. First, the defect formation energy and binding energy calculations are performed for Er-doped diamond. The results show that the stable structure of diamond ErV defects is a structure with one vacancy around the Er atom, and the stable valence of +3 valence. The electronic structure of the diamond defect is calculated using this stable structure, and its energy band and energy level structures are obtained. A zero-phonon line (ZPL) of 0.807 eV and emission wavelength of 1 536.289 nm are predicted for the ErV defect. Finally, the calculation of the co-doping of N and B atoms shows that the doping of N and B atoms can reduce the formation energy and increase the structural stability. Er doped diamond makes it emit light in the near infrared spectrum, which provides a theoretical basis for the application of Er diamond color center. |
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| Keywords: | Er doping diamond defect first-principle electronic structure energy level transition formation energy |
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