中国物理B ›› 2007, Vol. 16 ›› Issue (12): 3815-3819.doi: 10.1088/1009-1963/16/12/043

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The effect of electronic orbital interactions on p-type doping tendency in ZnO series: First-principles calculations

曾 雉1, 钟国华1, 张芳英2, 游建强2   

  1. (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
  • 出版日期:2007-12-20 发布日期:2007-12-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No~10625416).

The effect of electronic orbital interactions on p-type doping tendency in ZnO series: First-principles calculations

Zhang Fang-Ying(张芳英)a), YOU Jian-Qiang(游建强)a) Zeng Zhi(曾雉)b)†, and Zhong Guo-Hua(钟国华)b)   

  1. a Surface Physics Laboratory (National Key) and Physics Department, Fudan University, Shanghai 200433, China; b Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China
  • Online:2007-12-20 Published:2007-12-20
  • Supported by:
    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 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.

关键词: electronic structures, optical properties, pseudopotential plane-wave method, \\ \hspace*{1.9cm} p-type doping tendency

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.

Key words: electronic structures, optical properties, pseudopotential plane-wave method, p-type doping tendency

中图分类号:  (III-V and II-VI semiconductors)

  • 61.72.uj
71.15.Ap (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)) 71.20.Nr (Semiconductor compounds) 78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))