中国物理B ›› 2011, Vol. 20 ›› Issue (11): 117304-117304.doi: 10.1088/1674-1056/20/11/117304

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Effects of B and N dopings and H2O adsorption on structural stability and field emission properties of cone-capped carbon nanotubes

王益军, 王六定, 杨敏, 严诚   

  1. School of Science, Northwestern Polytechnical University, Xi'an 710129, China
  • 收稿日期:2011-06-22 修回日期:2011-08-08 出版日期:2011-11-15 发布日期:2011-11-15
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 50771082, 60776822, and 11075135) and the Natural Science Foundation of Shaanxi Education Department, China (Grant No. 09JK807).

Effects of B and N dopings and H2O adsorption on structural stability and field emission properties of cone-capped carbon nanotubes

Wang Yi-Jun(王益军), Wang Liu-Ding(王六定), Yang Min(杨敏), and Yan Cheng(严诚)   

  1. School of Science, Northwestern Polytechnical University, Xi'an 710129, China
  • Received:2011-06-22 Revised:2011-08-08 Online:2011-11-15 Published:2011-11-15
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 50771082, 60776822, and 11075135) and the Natural Science Foundation of Shaanxi Education Department, China (Grant No. 09JK807).

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摘要： The effects of B and N dopings and H2O adsorption on the structural stability and the field emission properties of cone-capped carbon nanotubes (CCCNTs) were investigated by using the density-functional theoretical calculation. The adsorption of H2O can increase the structural stability and decrease the gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital (HOMO-LUMO gap) of the CCCNTs. The strength of total electric field on the top of the H2O-adsorbed CCCNTs is larger than that of the B-doped and the N-doped CCCNTs, electrons will be emitted primarily from the H2O-adsorbed CCCNTs at the same applied voltage. Therefore, the H2O adsorption can lower the threshold voltage for the CCCNTs. While the B and the N dopings produce opposite effects. The HOMO-LUMO gap of the N-doped CCCNTs is the widest among all the gaps of the CCCNTs.

关键词: carbon nanotubes, nitrogen doping, boron doping, H2O adsorption

Abstract: The effects of B and N dopings and H2O adsorption on the structural stability and the field emission properties of cone-capped carbon nanotubes (CCCNTs) were investigated by using the density-functional theoretical calculation. The adsorption of H2O can increase the structural stability and decrease the gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital (HOMO-LUMO gap) of the CCCNTs. The strength of total electric field on the top of the H2O-adsorbed CCCNTs is larger than that of the B-doped and the N-doped CCCNTs, electrons will be emitted primarily from the H2O-adsorbed CCCNTs at the same applied voltage. Therefore, the H2O adsorption can lower the threshold voltage for the CCCNTs. While the B and the N dopings produce opposite effects. The HOMO-LUMO gap of the N-doped CCCNTs is the widest among all the gaps of the CCCNTs.

Key words: carbon nanotubes, nitrogen doping, boron doping, H2O adsorption

中图分类号:  (Nanotubes)

  • 73.63.Fg
79.70.+q (Field emission, ionization, evaporation, and desorption) 31.15.ae (Electronic structure and bonding characteristics)