LIU Hong-Sheng1, FANG Xiao-Yong1, SONG Wei-Li2, HOU Zhi-Ling2, LU Ran1,2, YUAN Jie3, CAO Mao-Sheng2
1School of Science, Yanshan University, Qinghuangdao 0660042School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 1000813School of Information Engineering, Central University for Nationalities, Beijing 100081
Modification of Band Gap of -SiC by N-Doping
LIU Hong-Sheng1, FANG Xiao-Yong1, SONG Wei-Li2, HOU Zhi-Ling2, LU Ran1,2, YUAN Jie3, CAO Mao-Sheng2
1School of Science, Yanshan University, Qinghuangdao 0660042School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 1000813School of Information Engineering, Central University for Nationalities, Beijing 100081
摘要The geometrical and electronic structures of nitrogen-doped β-SiC are investigated by employing the first principles of plane wave ultra-soft pseudo-potential technology based on density functional theory. The structures of SiC1-xNx (x=0, 1/32, 1/16, 1/8, 1/4) with different doping concentrations are optimized. The results reveal that the band gap of β-SiC transforms from an indirect band gap to a direct band gap with band gap shrinkage after carbon atoms are replaced by nitrogen atoms. The Fermi level shifts from valence band top to conduction band by doping nitrogen in pure β-SiC, and the doped β-SiC becomes metallic. The degree of Fermi levels entering into the conduction band increases with the increment of doping concentration; however, the band gap becomes narrower. This is attributed to defects with negative electricity occurring in surrounding silicon atoms. With the increase of doping concentration, more residual electrons, more easily captured by the 3p orbit in the silicon atom, will be provided by nitrogen atoms to form more defects with negative electricity.
Abstract：The geometrical and electronic structures of nitrogen-doped β-SiC are investigated by employing the first principles of plane wave ultra-soft pseudo-potential technology based on density functional theory. The structures of SiC1-xNx (x=0, 1/32, 1/16, 1/8, 1/4) with different doping concentrations are optimized. The results reveal that the band gap of β-SiC transforms from an indirect band gap to a direct band gap with band gap shrinkage after carbon atoms are replaced by nitrogen atoms. The Fermi level shifts from valence band top to conduction band by doping nitrogen in pure β-SiC, and the doped β-SiC becomes metallic. The degree of Fermi levels entering into the conduction band increases with the increment of doping concentration; however, the band gap becomes narrower. This is attributed to defects with negative electricity occurring in surrounding silicon atoms. With the increase of doping concentration, more residual electrons, more easily captured by the 3p orbit in the silicon atom, will be provided by nitrogen atoms to form more defects with negative electricity.
LIU Hong-Sheng;FANG Xiao-Yong;SONG Wei-Li;HOU Zhi-Ling;LU Ran;YUAN Jie;CAO Mao-Sheng. βModification of Band Gap of β-SiC by N-Doping[J]. 中国物理快报, 2009, 26(6): 67101-067101.
LIU Hong-Sheng, FANG Xiao-Yong, SONG Wei-Li, HOU Zhi-Ling, LU Ran, YUAN Jie, CAO Mao-Sheng. Modification of Band Gap of -SiC by N-Doping. Chin. Phys. Lett., 2009, 26(6): 67101-067101.
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2009, Vol. 26 
