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First-principles study of electron field emission from the carbon nanotube with nitrogen doping and H2O adsorption

Chen Guo-Dong Wang Liu-Ding An Bo Yang Min Cao De-Cai Liu Guang-Qing

First-principles study of electron field emission from the carbon nanotube with nitrogen doping and H2O adsorption

Chen Guo-Dong, Wang Liu-Ding, An Bo, Yang Min, Cao De-Cai, Liu Guang-Qing
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  • Received Date:  21 July 2008
  • Accepted Date:  01 August 2008
  • Published Online:  20 February 2009

First-principles study of electron field emission from the carbon nanotube with nitrogen doping and H2O adsorption

  • 1. 西北工业大学应用物理系,西安 710072

Abstract: The electron field emission performance of CNT doped with one nitrogen atom in different atomic layers and adsorbed with H2O molecules of different numbers was investigated through the first-principles calculations. The results show that the structure of the systems investigated is stable. The margin of the density of states (DOS) shifting towards low energy position increases with the applied electric field and the number of water molecules, and the HOMO/LUMO gap decreases with these parameters. The analysis of adsorption energy, DOS/LDOS, HOMO/LUMO and their gap indicates that N3CNT+βH2O system is more propitious to the electron′s field emission than other systems.

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