First-principles study of structural and work function properties for nitrogen-doped single-walled carbon nanotubes

Article ID	Journal	Published Year	Pages	File Type
5355615	Applied Surface Science	2016	28 Pages	PDF

Abstract

- Substitutional nitrogen atom doping in capped (5, 5) SWNT is investigated.
- Serious defects appear from breaks of CN bonds with N contents of above 23.3Â at.%.
- Work function drops after N doping and may reach 4.1Â eV.

Keywords

first-principles Doping Single-walled carbon nanotube Nitrogen Work function

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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First-principles study of structural and work function properties for nitrogen-doped single-walled carbon nanotubes

Authors

Xiji Shao, Detian Li, Jianqiu Cai, Haijun Luo, Changkun Dong,