| 引用本文格式: Zhang Shan-Xiang,Li Hai-Xia,Yu Zhen,Wu Hao-Wei,Zhang Wei-Zhong. Analysis of the electronic structure and optical properties of C-Cd doped ZnO based on first principles [J]. J. At. Mol. Phys., 2025, 42(2): 026002 (in Chinese) 张善祥,李海侠,于镇,吴浩伟,张巍钟. 基于第一性原理C-Cd掺杂ZnO的电子结构和光学性质的研究 [J]. 原子与分子物理学报, 2025, 42(2): 026002] |
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| 基于第一性原理C-Cd掺杂ZnO的电子结构和光学性质的研究 |
| Analysis of the electronic structure and optical properties of C-Cd doped ZnO based on first principles |
| 摘要点击 275 全文点击 274 投稿时间：2023-06-12 修订日期：2023-07-03 |
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| DOI编号
10.19855/j.1000-0364.2025.026002 |
| 中文关键词
C-Cd共掺杂 第一性原理 密度泛函理论 电子结构 光学性质 |
| 英文关键词
C-Cd co-doping first principles density functional theory electronic structure optical property |
| 基金项目
省市自然科学基金 |
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| 中文摘要
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| 借助于计算材料科学和化学的计算机模拟软件Materials Studio，利用密度泛函理论下的第一性原理的计算方法，系统的计算研究了C、Cd单掺杂以及C和Cd共掺杂(不同浓度)ZnO的形成能、电子结构和光学性质。计算结果表明：单掺杂体系当中，C掺杂时形成能是正的，说明掺杂体系不易形成；共掺杂体系当中，所有掺杂体系的形成能均为负的，C-2Cd掺杂时形成能最低；与本征ZnO相比，所有掺杂体系的禁带宽度均有所降低，由于C元素的掺杂，禁带中产生杂质能级，减小电子跃迁所需要的能量；在光学性质方面，所有掺杂体系在低能区域的吸收图谱、介电函数虚部的峰值与本征ZnO相比均有所增大，且在低能区均发生红移，其中C-2Cd掺杂体系的红移程度最为明显且峰值最大。由此说明C和Cd共掺杂有望提高ZnO的光吸收率和光电转化效率，可以扩展其在光电器件领域中的应用。 |
| 英文摘要
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| [基金项目：广西自然科学基金(2021GXNSFAA220091)
作者简介：张善祥(1997—)，男，硕士研究生，从事材料掺杂计算研究，E-mail：1594030036@qq.com
通讯作者：李海侠，教授，E-mail：363039989@qq.com] With the help of the computer simulation software Materials Studio of computational materials science and chemistry, the formation energy, electronic structure and optical properties of C, Cd single-doped and C and Cd co-doped (different concentrations) ZnO were systematically studied by using the first-principles calculation method under density functional theory. The calculation results show that in the single doping system, the formation energy of C doping is positive, indicating that the doping system is not easy to form. In the co-doped system, the formation energy of all doped systems is negative, and the formation energy is the lowest when C-2Cd is doped. Compared with intrinsic ZnO, the band gap of all doped systems is reduced. Due to the doping of C element, impurity energy levels are generated in the band gap, which reduces the energy required for electron transition. In terms of optical properties, the absorption spectra and the peak value of the imaginary part of the dielectric function of all doped systems in the low energy region are larger than those of the intrinsic ZnO, and the red shift occurs in the low energy region. The red shift degree of the C-2Cd doped system is the most obvious and the peak value is the largest. This shows that C and Cd co-doping is expected to improve the light absorption and photoelectric conversion efficiency of ZnO, and can expand its application in the field of optoelectronic devices. |
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