搜索

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

关于Zn1-xBexO电子结构和光学性质的研究

史力斌 李容兵 成爽 李明标

引用本文:
Citation:

关于Zn1-xBexO电子结构和光学性质的研究

史力斌, 李容兵, 成爽, 李明标

A study on electronic structure and optical properties of Zn1-xBexO

Shi Li-Bin, Li Rong-Bing, Cheng Shuang, Li Ming-Biao
PDF
导出引用
  • 采用基于密度泛函理论和平面波赝势技术的CASTEP程序对Zn1-xBexO合金电子结构和光学性质进行了计算.当0≤x≤1,其带隙从0.963 eV变化到7.293 eV.分析了晶格畸变和能带间排斥效应对带隙的影响.当Be含量x=0.125,0.25,0.375,0.5,0.625,0.75时,a/b轴压应变控制着带隙变化;当x=0.875,1时,c轴压应变控制着带隙变化.能带间的p-d排斥影响价带顶变动,Γ1v与Γ1c之间排斥影响导带底变动.这些能带间的排斥效应被用来分析Zn1-xBexO带隙变动.另外,也分析了Zn1-xBexO介电函数虚部ε2.
    In the paper,electronic structure and optical properties of Zn1-xBexO are calculated by CASTEP program based on density functional theory and plane-wave pseudopotential method. The band gap increases in the range from 0.963 eV to 7.293 eV when Be content changes from 0 to 1. The lattice strain and band repulsion affecting band gap is investigated. The variation of the band gap is dominated by a/b-axis strain for x=0.125,0.25,0.375,0.5,0.625 and 0.75. The variation of the band gap is dominated by c-axis strain for x=0.875 and 1. In the paper,p-d and Γ1v-Γ1c repulsion are used to investigate the top of valence band and the bottom of conduction band,respectively. In addition,we also investigate the imaginary part of the dielectric function,ε2 of Zn1-xBexO.
计量
  • 文章访问数:  4766
  • PDF下载量:  1248
  • 被引次数: 0
出版历程
  • 收稿日期:  2008-12-14
  • 修回日期:  2009-03-02
  • 刊出日期:  2009-09-20

关于Zn1-xBexO电子结构和光学性质的研究

  • 1. 渤海大学物理系,锦州 121013

摘要: 采用基于密度泛函理论和平面波赝势技术的CASTEP程序对Zn1-xBexO合金电子结构和光学性质进行了计算.当0≤x≤1,其带隙从0.963 eV变化到7.293 eV.分析了晶格畸变和能带间排斥效应对带隙的影响.当Be含量x=0.125,0.25,0.375,0.5,0.625,0.75时,a/b轴压应变控制着带隙变化;当x=0.875,1时,c轴压应变控制着带隙变化.能带间的p-d排斥影响价带顶变动,Γ1v与Γ1c之间排斥影响导带底变动.这些能带间的排斥效应被用来分析Zn1-xBexO带隙变动.另外,也分析了Zn1-xBexO介电函数虚部ε2.

English Abstract

目录

    /

    返回文章
    返回