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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
纸质出版日期:2012-7-10,
网络出版日期:2012-7-10,
收稿日期:2012-2-28,
修回日期:2012-4-26,
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李萍, 辛传祯, 徐建萍, 张晓松, 李德军, 李岚. Zn<sub>1-<em>x</em></sub>Cd<sub><em>x</em></sub>S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 Zn<sub>1-<em>x</em></sub>Cd<sub><em>x</em></sub>S 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. Zn<sub>1-<em>x</em></sub>Cd<sub><em>x</em></sub>S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 Zn<sub>1-<em>x</em></sub>Cd<sub><em>x</em></sub>S Ternary Mixed Crystals on Electronic Structures and Optical Properties[J]. Chinese Journal of Luminescence, 2012,33(7): 720-728 DOI: 10.3788/fgxb20123307.0720.
基于密度泛函理论的平面波超软赝势法
计算了Zn
1-
x
Cd
x
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
S
)缺陷能级随
x
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
x
值增大逐渐红移。采用共沉淀法制备了Zn
1-
x
Cd
x
S三元混晶
XRD图谱表明形成了Zn
1-
x
Cd
x
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
S
相关的发射峰随
x
增大逐渐红移
与计算得到的V
S
缺陷能级的移动规律相同。
The electronic structures and optical properties of Zn
1-
x
Cd
x
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
1-
x
Cd
x
S are also studied. For the absorption coefficient calculation of Zn
1-
x
Cd
x
S
we found that absorption onset in UV-Vis spectrum shifts to low energy with
x
increase. Moreover
the XRD
fluorescence spectrum and experimental absorption spectra of Zn
1-
x
Cd
x
S prepared by chemical synthesis and annealing treatment are obtained. The results exhibit agreement with the calculations.
密度泛函理论电子结构光学性质Zn1-xCdxS三元混晶
density functional theoryelectronic structuresoptical propertiesZn1-xCdxS ternary mixed crystals
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