| The effect of electronic orbital interactions on p-type doping tendency in ZnO series： First-principles calculations |
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| 引用本文： | 张芳英,游建强,曾 雉,钟国华.The effect of electronic orbital interactions on p-type doping tendency in ZnO series： First-principles calculations[J].中国物理 B,2007,16(12):3815-3819. |
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| 作者姓名： | 张芳英 游建强 曾 雉 钟国华 |
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| 作者单位： | (1)Key Laboratory of Materials Physics, Institute of Solid
State Physics,
Chinese Academy of Sciences, Hefei 230031}, China; (2)Surface Physics Laboratory (National Key) and Physics
Department,
Fudan University, Shanghai 200433, China |
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| 基金项目： | Project supported by the National Natural Science
Foundation of China (Grant No~10625416). |
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| 摘 要： | The electronic structures and optical properties of B3 ZnO series of
Znelectronic structures, optical properties, pseudopotential plane-wave method,
\\ \hspace*{1.9cm} p-type doping tendency,electronic structures, optical properties, pseudopotential plane-wave method,
\\ \hspace*{1.9cm} p-type doping tendencyProject supported by the National Natural Science
Foundation of China (Grant No~10625416).2007-04-252007-06-18The electronic structures and optical properties of B3 ZnO series of Zn4X4-yMy（X ：O, S, Se or Te; M = N, Sb, C1 or I; y = 0 or 1） are studied by first-principles calculations using a pseudopotential plane-wave method. The results show that Zn d-X p orbital interactions play an important role in the p-type doping tendency in zinc-based Ⅱ-Ⅵ semiconductors. In ZnX, with increasing atomic number of X, Zn d-X p orbital interactions decrease and Zn s-X p orbital interactions increase. Additionally, substituting group-V elements for X will reduce the Zn d-X p orbital interactions while substituting group-VII elements for X will increase the Zn d-X p orbital interactions. The results also show that group-V-doped ZnX and group-Ⅷ-doped ZnX exhibit different optical behaviours due to their different orbital interaction effects.
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| 关 键 词： | electronic structures optical properties pseudopotential plane-wave method \hspace*{1.9cm} p-type doping tendency |
| 文章编号： | 1009-1963/2007/16（12）/3815-05 |
| 收稿时间： | 2007-04-25 |
| 修稿时间： | 2007-06-18 |
The effect of electronic orbital interactions on p-type doping tendency in ZnO series: First-principles calculations |
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| Zhang Fang-Ying,You Jian-Qiang,Zeng Zhi and Zhong Guo-Hua.The effect of electronic orbital interactions on p-type doping tendency in ZnO series: First-principles calculations[J].Chinese Physics B,2007,16(12):3815-3819. |
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| Authors: | Zhang Fang-Ying You Jian-Qiang Zeng Zhi and Zhong Guo-Hua |
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| Affiliation: | Surface Physics Laboratory (National Key) and Physics Department, Fudan University, Shanghai 200433, China; Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China |
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| Abstract: | The electronic structures and optical properties of B3 ZnO series of
Zn$_{4}$$X_{4-y}M_{y}$($X=$O, S, Se or Te; $M=N$, Sb, Cl or I; $y=0$
or 1) are studied by first-principles calculations using a
pseudopotential plane-wave method. The results show that Zn d-$X$ p
orbital interactions play an important role in the p-type doping
tendency in zinc-based II-VI semiconductors. In Zn$X$, with
increasing atomic number of $X$, Zn d-$X$ p orbital interactions
decrease and Zn s-$X$ p orbital interactions increase. Additionally,
substituting group-V elements for $X$ will reduce the Zn d-$X$ p
orbital interactions while substituting group-VII elements for $X$
will increase the Zn d-$X$ p orbital interactions. The results also
show that group-V-doped Zn$X$ and group-VII-doped Zn$X$ exhibit
different optical behaviours due to their different orbital
interaction effects. |
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| Keywords: | electronic structures optical properties pseudopotential plane-wave method hspace*{1 9cm} p-type doping tendency |
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