Density functional theory study of the electronic and field emission properties of nitrogen- and boron-doped carbon nanocones

Using first-principles density functional theory, we have investigated the electronic and field emission properties of carbon nanocones (CNCs) doped with N or B with 60° disclination. Our findings are that the emission properties for the doped CNCs depend on the doping species, position, and concent...

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Bibliographic Details
Published in:Physics letters. A 2010-01, Vol.374 (5), p.782-787
Main Authors: Qu, C.Q., Qiao, L., Wang, C., Yu, S.S., Jiang, Q., Zheng, W.T.
Format: Article
Language:English
Subjects:
Carbon nanocones
Density functional theory
Field emission
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Summary:Using first-principles density functional theory, we have investigated the electronic and field emission properties of carbon nanocones (CNCs) doped with N or B with 60° disclination. Our findings are that the emission properties for the doped CNCs depend on the doping species, position, and concentration. Compared to pristine CNC, N-doped CNCs exhibit better field emission properties, in which as the doping concentration increases from 1.25% to 2.5% the maximum emission current at applied electric field of 0.3 V/Å increases from 0.94 μA (one N atom is doped at the position adjacent to the pentagon) to 2.90 μA (two N atoms are doped at pentagon). As for pristine CNC the emission current is only 0.21 μA. However, B-doping has no significant influence on the emission properties of CNCs. Our findings suggest that N-doped CNCs can be used as a candidate for cold-emission electron sources.
ISSN:0375-9601
1873-2429
DOI:10.1016/j.physleta.2009.11.066