高等学校化学学报 ›› 2009, Vol. 30 ›› Issue (12): 2452.

• 研究论文 • 上一篇    下一篇

C和As共掺杂的γ-Si3N4电子性质的密度泛函理论研究

张玉芬, 程秀凤, 赵显   

  1. 山东大学晶体材料研究所, 济南 250100
  • 收稿日期:2009-03-02 出版日期:2009-12-10 发布日期:2009-12-10
  • 通讯作者: 赵显, 男, 博士, 教授, 博士生导师, 主要从事晶体材料理论研究. E-mail: zhaoxian@sdu.edu.cn
  • 基金资助:

    国家“九七三”重大基础研究前期专项(批准号: 2005CCA00900)资助.

Electronic Properties of Codoped Spinel Silicon Nitride with C and As by DFT Method

ZHANG Yu-Fen, CHENG Xiu-Feng, ZHAO Xian*   

  1. State Key Lab of Crystal Materials, Shandong University, Jinan 250100, China
  • Received:2009-03-02 Online:2009-12-10 Published:2009-12-10
  • Contact: ZHAO Xian. E-mail: zhaoxian@sdu.edu.cn
  • Supported by:

    国家“九七三”重大基础研究前期专项(批准号: 2005CCA00900)资助.

摘要:

采用密度泛函理论研究了C和As共掺杂的γ-Si3N4的电子性质. 当晶体中少量的四配位硅原子被碳原子所取代, 同时用少量的砷原子取代氮原子, 晶体结构的带隙可以被调整; 当n(C)/n(Si)≈0.063, n(As)/n(N)≈0.047时, 材料会发生绝缘体到金属的转变. 从态密度图中可以观察到价带顶端的能量明显上升. 讨论了关于这种共掺杂所引起的带隙较大减小的可能原因和潜在的应用.

关键词: 密度泛函理论; 电子性质; C和As共掺杂的 γ-Si3N4

Abstract:

Density functional calculations were performed to investigate the electronic properties of codoped spinel silicon nitride with C and As. When very low concentrations of Si was replaced by C at the tetrahedral sites, together with the doping of substitutional As impurity in spinel silicon nitride, the band-gap could be adjusted, and an insulator-to-metal transition would occur at the C/Si ratio ~0.063 and As/N ratio ~0.047. Seen from the DOS spectra, it is clearly observed that the TDOS increases at the valence band maximum. Finally, some possible examinations and potential applications for the large band-gap reduction are discussed.

Key words: Density functional thoery; Electronic property; Codoped spinel silicon nitride with C and As

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