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引用本文格式: Fang Wen-Yu,wei ronghua,Wang Xiao-Wen,zheng yan,Gao Shen. First-principles calculations on the electronic structures and optical properties of ZnO doped with W [J]. J. At. Mol. Phys., 2019, 36: 682 (in Chinese) [方文玉,卫荣华,王晓雯,郑燕,高深. W掺杂ZnO电子结构与光学性质第一性原理计算 [J]. 原子与分子物理学报, 2019, 36: 682]
 
W掺杂ZnO电子结构与光学性质第一性原理计算
First-principles calculations on the electronic structures and optical properties of ZnO doped with W
摘要点击 104  全文点击 66  投稿时间:2018-07-23  修订日期:2018-08-22
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DOI编号   
中文关键词   ZnO,W掺杂,第一性原理,电子结构,光学性质
英文关键词   ZnO  W-doped  electronic structures  optical properties
基金项目   
作者单位E-mail
方文玉 湖北医药学院 3103846303@qq.com 
卫荣华 湖北医学院基础医学院  
王晓雯 湖北医学院基础医学院 345420326@qq.com 
郑燕 湖北医学院基础医学院  
高深 武汉大学电气工程学院 472182110@qq.com 
中文摘要
    采用了基于密度泛函理论(DFT)的第一性原理平面波超软赝势方法, 计算本征ZnO和不同W掺杂浓度下W: ZnO体系的电子结构和光学性质. 计算结果表明: W掺杂可以提高ZnO的载流子浓度, 从而改善ZnO的导电性. 掺杂后, 吸收光谱发生红移现象, 且光学性质变化集中在低能量区, 而高能量区的光学性质没有太大变化, 计算结果与相关实验结果相符合. 最后, 结合电子结构定性分析了光学性质的变化.
英文摘要
    The electronic structures and optical properties of intrinsic,three The electronic structures and optical properties of intrinsic, three different concentration W doped ZnO are calculated using first-principles plane-wave ultrasoft pseudopotential method based on the density functional theory. The results show that the conductivity of ZnO can be improved by doping W because of the increase of the carrier concentration. Moreover, the optical absorption spectrum shows an obvious red shift. We also find the optical properties are changed in the low-energy region after doping, while in the high-energy region the optical properties are almost not influenced by doping with W, which is consistent with the experimental result. Finally, the changes of optical properties are qualitatively analyzed in connection with the calculated electronic structure. Key words: ZnO;W-doped;first-principles;electronic structures;optical properties

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