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引用本文格式: Liu Gui-An,Wang Shao-Xia,Zhao Xu-Cai,Lei Bo-Cheng,Xia Tong,Huang Yi-Neng,Zhang Li-Li. GGA+U Method Study on Optical Properties of Different Concentrations of La (Z) and Nitrogen (N) Doped Wurtzite ZnO [J]. J. At. Mol. Phys., 2019, 36: 1037 (in Chinese) [刘桂安,王少霞,赵旭才,雷博程,夏桐,黄以能,张丽丽. GGA+U方法研究不同浓度镧(La)与氮(N)掺杂纤锌矿ZnO的光学性质 [J]. 原子与分子物理学报, 2019, 36: 1037]
 
GGA+U方法研究不同浓度镧(La)与氮(N)掺杂纤锌矿ZnO的光学性质
GGA+U Method Study on Optical Properties of Different Concentrations of La (Z) and Nitrogen (N) Doped Wurtzite ZnO
摘要点击 93  全文点击 15  投稿时间:2018-11-06  修订日期:2018-12-07
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DOI编号   
中文关键词   GGA+U方法  电子结构  光学性质  纤锌矿ZnO
英文关键词   GGA+U method  Electronic Structure  Optical Properties  Wurtzite ZnO
基金项目   新疆十三五重点学科开放课题(XJZDXK-PHY-201806)
作者单位E-mail
刘桂安 伊犁师范学院 liuguian_ylu@163.com 
王少霞 伊犁师范学院  
赵旭才 伊犁师范学院  
雷博程 伊犁师范学院  
夏桐 伊犁师范学院  
黄以能 伊犁师范学院  
张丽丽 伊犁师范学院 suyi2046@sina.com 
中文摘要
    本文运用基于密度泛函理论的GGA+U方法,计算了纯ZnO体系,La、N单掺ZnO体系及Zn1-xLaxO0.875N0.125(x=0.125,0.25,0.375)三个共掺体系的电子结构和光学性质。计算结果表明,共掺体系中随着La浓度的增加,掺杂后体系的禁带宽度变小,电子跃迁所需能量减小,晶格畸变大,有利于阻碍光生空穴和电子对的复合,吸收光谱吸收带边红移程度越来明显,覆盖了整个可见光区域。这些特征非常有利地说明共掺体系随La浓度的增加,其光催化功能和电学性能也在提升。
英文摘要
    In this paper, the GGA+U method based on density functional theory, is used to calculate the electronic structures and optical properties of pure ZnO, La doped, and N doped ZnO systems, and Zn1-nLanO0.875N0.125 (n=0.125, 0.25, 0.375). The calculation results show that with the increase of La concentration in the co-doped system, the forbidden band width of the doped system becomes smaller, the energy required for electronic transition decreases, the lattice distortion is large, which is beneficial to hinder the composite of photogenerated holes and electron pairs, and the absorbing edge of the absorption spectrum redshifts more obviously, the absorption spectrum covering the entire visible region. These characteristics are very advantageous to illustrate that the photocatalytic and electrical properties of the co-doped systems are improved with the increase of La concentration.

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