Electronic Structure and Optical Properties of ZnS System Doped with Different 3d Transition Metals

QI Yan-hua; HOU Qin-ying; SU Xi-yu; KONG Xiang-lan; WU Zhao-hui

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Electronic Structure and Optical Properties of ZnS System Doped with Different 3d Transition Metals

paper | 更新时间：2020-08-12

- Electronic Structure and Optical Properties of ZnS System Doped with Different 3d Transition Metals
- Chinese Journal of Luminescence Vol. 30, Issue 4, Pages: 515-519(2009)
- 作者机构：
  
  1. 曲阜师范大学物理工程学院, 山东曲阜,273165
  2. 曲阜师范大学图书馆, 山东曲阜,273165
  3. 兖州一中, 山东兖州,272100
- 作者简介：
- 基金信息：
- DOI：
  CLC： O471.5;O472+.3
- Received：10 November 2008，
  
  Revised：02 January 1900，
  
  Published Online：30 August 2009，
  
  Published：30 August 2009
- 稿件说明：
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QI Yan-hua, HOU Qin-ying, SU Xi-yu, et al. Electronic Structure and Optical Properties of ZnS System Doped with Different 3d Transition Metals[J]. Chinese journal of luminescence, 2009, 30(4): 515-519.
DOI：

QI Yan-hua, HOU Qin-ying, SU Xi-yu, et al. Electronic Structure and Optical Properties of ZnS System Doped with Different 3d Transition Metals[J]. Chinese journal of luminescence, 2009, 30(4): 515-519. DOI：

摘要

采用基于密度泛函理论的第一性原理方法对掺杂不同3d过渡金属元素的闪锌矿型ZnS系统进行了研究。结果表明

掺杂元素的主要贡献在费米面附近

掺杂后系统的价带底、导带均向低能方向移动

带隙变小。Fe、Mn、Cr、V的掺杂为n型掺杂

Cu、Ni、Co的掺杂为p型掺杂。掺杂后系统的光学吸收边都有明显的红移

在绿光区有较强的吸收。此外

V和Cr掺杂系统在远紫外区也有较强的吸收

结果与实验符合。

Abstract

The electronic and optical properties of blende phase ZnS systems doped with 3d transition metal ions were studied by the first-principles method based on density functional theory. The density of state

band structure

and absorption coefficient were calculated. The obtained results indicated that the bottom of the valence band and the conduction band of all the doped systems shift to the low-energy area compared with that of pure ZnS

and the band gap reduces. The dopings of Fe

and V are the n-type dopings

and the doping of Cu

Co are the p-type doping. Absorption edges of all the doped systems shift obviously to the infrared region; there is strong absorption in the green light distinct for all the systems. Furthermore

there is strong absorption in the far ultraviolet region for V and Cr doped systems. Our results are in agreement with experiments.

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Keywords

references

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