The effects of Si doping on geometric and electronic structure of closed carbon nanotube (CNT) are studied by, a first-principles method, DMol. It is found that the local density of states at the Fermi level (E-F) increases due to the Si-doping and the non-occupied states above the E-F go down toward the lower energy range under an external electronic field. In addition, due to the doping of Si, a sub-tip on the CNT cap is formed, which consisted of the Si atom and its neighbor C atoms. From these results it is concluded that Si-doping is beneficial to the CNT field emission properties.
部门归属
tsing hua univ, dept phys, beijing 100084, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;zhou, jz (reprint author), tsing hua univ, dept phys, beijing 100084, peoples r china;zjz02@mails.tsinghua.edu.cn
J. Z. Zhou,C. Y. Wang. First-principles study of the effects of Si doping on geometric and electronic structure of closed carbon nanotube[J]. Chinese Science Bulletin,2005,50(17):1823-1828.
APA
J. Z. Zhou,&C. Y. Wang.(2005).First-principles study of the effects of Si doping on geometric and electronic structure of closed carbon nanotube.Chinese Science Bulletin,50(17),1823-1828.
MLA
J. Z. Zhou,et al."First-principles study of the effects of Si doping on geometric and electronic structure of closed carbon nanotube".Chinese Science Bulletin 50.17(2005):1823-1828.
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