Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (12): 2452.

• Articles • Previous Articles     Next Articles

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.

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

TrendMD: