Calculation and Experimental Verification for Zn1-xCdxS Ternary Mixed Crystals on Electronic Structures and Optical Properties

LI Ping; XIN Chuan-zhen; XU Jian-ping; ZHANG Xiao-song; LI De-jun; LI Lan

doi:10.3788/fgxb20123307.0720

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Calculation and Experimental Verification for Zn_1-xCd_xS Ternary Mixed Crystals on Electronic Structures and Optical Properties

更新时间：2020-08-12

- Calculation and Experimental Verification for Zn_1-xCd_xS Ternary Mixed Crystals on Electronic Structures and Optical Properties
- Chinese Journal of Luminescence Vol. 33, Issue 7, Pages: 720-728(2012)
- 作者机构：
  
  1. 天津理工大学理学院天津,300384
  2. 天津理工大学材料物理研究所天津,300384
  3. 天津师范大学物理与电子信息学院天津,300387
- 作者简介：
- 基金信息：
- DOI：10.3788/fgxb20123307.0720
  CLC： O471.6;O472.3
- Received：28 February 2012，
  
  Revised：26 April 2012，
  
  Published Online：10 July 2012，
  
  Published：10 July 2012
- 稿件说明：
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李萍, 辛传祯, 徐建萍, 张晓松, 李德军, 李岚. Zn1-xCdxS三元混晶的电子结构及光学性质计算与实验验证[J]. 发光学报, 2012,33(7): 720-728

LI Ping, XIN Chuan-zhen, XU Jian-ping, ZHANG Xiao-song, LI De-jun, LI Lan. Calculation and Experimental Verification for Zn1-xCdxS Ternary Mixed Crystals on Electronic Structures and Optical Properties[J]. Chinese Journal of Luminescence, 2012,33(7): 720-728
李萍, 辛传祯, 徐建萍, 张晓松, 李德军, 李岚. Zn1-xCdxS三元混晶的电子结构及光学性质计算与实验验证[J]. 发光学报, 2012,33(7): 720-728 DOI： 10.3788/fgxb20123307.0720.

LI Ping, XIN Chuan-zhen, XU Jian-ping, ZHANG Xiao-song, LI De-jun, LI Lan. Calculation and Experimental Verification for Zn1-xCdxS Ternary Mixed Crystals on Electronic Structures and Optical Properties[J]. Chinese Journal of Luminescence, 2012,33(7): 720-728 DOI： 10.3788/fgxb20123307.0720.

摘要

基于密度泛函理论的平面波超软赝势法

计算了Zn

S三元混晶的电子结构和光学性质。计算结果表明

Cd进入ZnS晶格后

禁带宽度变窄

硫空位(V

)缺陷能级随

值增大逐渐向费米能级移动

在紫外和可见波段的吸收截止波长随着

值增大逐渐红移。采用共沉淀法制备了Zn

S三元混晶

XRD图谱表明形成了Zn

S合金相

吸收光谱显示了与理论计算相符的能带和吸收截止边的移动规律

荧光光谱显示与V

Abstract

The electronic structures and optical properties of Zn

S ternary mixed crystals have been investigated using the first-principle plane-wave pseudopotential method. Comparison of calculations with different Cd doping concentration

the band gap shows gradually decrease with Cd doping concentration increasing. This band-narrowing phenomenon is ascribed to the reduction of bottom of conduction band determined by low energy electrons of Zn4s orbit and the elevation of top of valence band which was formed by the electrons of S3p states. Also the sulfur vacancy level was calculated and showed a shift near to the Fermi level with an increased of Cd doping concentration. The dielectric function and absorption coefficient of Zn

S are also studied. For the absorption coefficient calculation of Zn

we found that absorption onset in UV-Vis spectrum shifts to low energy with

increase. Moreover

the XRD

fluorescence spectrum and experimental absorption spectra of Zn

S prepared by chemical synthesis and annealing treatment are obtained. The results exhibit agreement with the calculations.

关键词

Keywords

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