物理化学学报 >> 2015, Vol. 31 >> Issue (7): 1302-1308.doi: 10.3866/PKU.WHXB201505081

理论与计算化学 上一篇    下一篇

Y-Cu共掺杂ZnO电子结构与光学性质的第一性原理计算

袁俊辉, 高博, 汪文, 王嘉赋   

  1. 武汉理工大学理学院, 武汉430070
  • 收稿日期:2015-01-08 修回日期:2015-05-08 发布日期:2015-07-08
  • 通讯作者: 袁俊辉, 王嘉赋 E-mail:yuanjhwhut@whut.edu.cn;jasper@whut.edu.cn
  • 基金资助:

    中央高校基本科研业务费专项资金(2014-zy-164)资助项目

First-Principles Calculations of the Electronic Structure and Optical Properties of Y-Cu Co-Doped ZnO

YUAN Jun-Hui, GAO Bo, WANG Wen, WANG Jia-Fu   

  1. School of Science, Wuhan University of Technology, Wuhan 430070, P. R. China
  • Received:2015-01-08 Revised:2015-05-08 Published:2015-07-08
  • Contact: YUAN Jun-Hui, WANG Jia-Fu E-mail:yuanjhwhut@whut.edu.cn;jasper@whut.edu.cn
  • Supported by:

    The project was supported by the Fundamental Research Funds for the Central Universities, China (2014-zy-164).

摘要:

采用基于密度泛函理论(DFT)的第一性原理平面波赝势法研究了本征ZnO、Y和Cu单掺杂ZnO、Y-Cu共掺杂ZnO的电子结构和光学性质. 计算结果表明, 在本文的掺杂浓度下, Y和Cu单掺杂可以提高ZnO的载流子浓度, 从而改善ZnO的导电性, Y-Cu共掺时ZnO半导体进入简并状态, 呈现金属性. Y 掺杂ZnO可以提高体系在紫外区域的吸收, 而Cu掺杂ZnO在可见光和近紫外区域发生吸收增强现象, 其中由于Y离子和Cu离子之间的协同效应, Y-Cu共掺杂ZnO时体系对可见光和近紫外区域的光子能量吸收大幅增加, 因此Y-Cu共掺杂ZnO可以用于制作光电感应器件.

关键词: Y-Cu共掺杂ZnO, 第一性原理, 电子结构, 光学性质

Abstract:

Using the pseudo-potential plane-wave based on the density functional theory (DFT), the electronic structures and optical properties of intrinsic ZnO, Y-, Cu-, and Y-Cu co-doped ZnO were studied. The results show that the conductivity of ZnO can be improved by Y and Cu doping because of the increase in carrier concentration under the order of magnitude of the doping concentration in this paper. Y-Cu co-doping leads to degeneration and makes ZnO metallic. Y-doped ZnO can show enhanced light absorption in the ultraviolet region, while doping with Cu enhances absorption in the visible and near ultraviolet regions. Y-Cu co-doping greatly increases the absorption of visible and near ultraviolet regions owing to the synergistic effect between Y ions and Cu ions, which can be exploited to fabricate the opto-electronic devices.

Key words: Y-Cu co-doped ZnO, First principles, Electronic structure, Optical property

MSC2000: 

  • O641