中国物理B ›› 2010, Vol. 19 ›› Issue (10): 107105-107105.doi: 10.1088/1674-1056/19/10/107105

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

First-principle calculation on the defect energy level of carbon vacancy in 4H–SiC

贾仁需, 张玉明, 张义门   

  1. School of Microelectronics, Key Laboratory of Wide Band-Gap Semiconductor Materials and Devices, Xidian University, Xi'an 710071, China
  • 收稿日期:2010-02-04 修回日期:2010-05-17 出版日期:2010-10-15 发布日期:2010-10-15
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 60876061) and the Fundamental Research Funds for the Central Universities.

First-principle calculation on the defect energy level of carbon vacancy in 4H–SiC

Jia Ren-Xu(贾仁需)†, Zhang Yu-Ming(张玉明), and Zhang Yi-Men(张义门)   

  1. School of Microelectronics, Key Laboratory of Wide Band-Gap Semiconductor Materials and Devices, Xidian University, Xi'an 710071, China
  • Received:2010-02-04 Revised:2010-05-17 Online:2010-10-15 Published:2010-10-15
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 60876061) and the Fundamental Research Funds for the Central Universities.

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摘要： First, electronic structures of perfect wurtzite 4H--SiC were calculated by using first-principle ultra-soft pseudo-potential approach of the plane wave based on the density functional theory; and the structure changes, band structures, and density of states were studied. Then the defect energy level of carbon vacancy in band gap was examined by substituting the carbon in 4H--SiC with carbon vacancy. The calculated results indicate the new defect energy level generated by the carbon vacancy, and its location in the band gap in 4H--SiC, which has the character of deep acceptor. A proper explanation for green luminescence in 4H--SiC is given according to the calculated results which are in good agreement with our measurement results.

Abstract: First, electronic structures of perfect wurtzite 4H–SiC were calculated by using first-principle ultra-soft pseudo-potential approach of the plane wave based on the density functional theory; and the structure changes, band structures, and density of states were studied. Then the defect energy level of carbon vacancy in band gap was examined by substituting the carbon in 4H–SiC with carbon vacancy. The calculated results indicate the new defect energy level generated by the carbon vacancy, and its location in the band gap in 4H–SiC, which has the character of deep acceptor. A proper explanation for green luminescence in 4H–SiC is given according to the calculated results which are in good agreement with our measurement results.

Key words: 4H–SiC, energy band structure, carbon vacancy

中图分类号:  (Point defects and defect clusters)

  • 61.72.J-
71.15.Dx (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.20.Nr (Semiconductor compounds) 71.55.Ht (Other nonmetals) 78.55.Hx (Other solid inorganic materials)