Half-metallicity in hybrid BCN nanoribbons

Er Jun Kan, Xiaojun Wu, Zhenyu Li, X. C. Zeng, Jinlong Yang, J. G. Hou

Research output: Contribution to journalArticle

128 Citations (Scopus)

Abstract

The established chemical synthetic strategy toward graphene nanoribbons has greatly prompted and justified the research of theoretical designs of novel materials based on graphene. In this paper, we report the novel half-metallicity in C and BN hybrid zigzag nanoribbons even though stand-alone C or BN nanoribbon possesses a finite band gap. By performing first-principles electronic-structure calculations, we find this unexpected half-metallicity in the hybrid nanostructures stems from a competition between the charge and spin polarizations, as well as from the π orbital hybridization between C and BN. Molecular dynamics simulations indicate that the hybrid nanoribbons are stable. Our results point out a possibility of making spintronic devices solely based on nanoribbons and a new way of fabricating metal-free half metals.

Original languageEnglish (US)
Article number084712
JournalJournal of Chemical Physics
Volume129
Issue number8
DOIs
StatePublished - Sep 8 2008

Fingerprint

Carbon Nanotubes
metallicity
graphene
stems
metals
Graphite
molecular dynamics
electronic structure
orbitals
Metals
polarization
Magnetoelectronics
Spin polarization
simulation
Electronic structure
Molecular dynamics
Nanostructures
Energy gap
Computer simulation

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Kan, E. J., Wu, X., Li, Z., Zeng, X. C., Yang, J., & Hou, J. G. (2008). Half-metallicity in hybrid BCN nanoribbons. Journal of Chemical Physics, 129(8), [084712]. https://doi.org/10.1063/1.2971187

Half-metallicity in hybrid BCN nanoribbons. / Kan, Er Jun; Wu, Xiaojun; Li, Zhenyu; Zeng, X. C.; Yang, Jinlong; Hou, J. G.

In: Journal of Chemical Physics, Vol. 129, No. 8, 084712, 08.09.2008.

Research output: Contribution to journalArticle

Kan, EJ, Wu, X, Li, Z, Zeng, XC, Yang, J & Hou, JG 2008, 'Half-metallicity in hybrid BCN nanoribbons', Journal of Chemical Physics, vol. 129, no. 8, 084712. https://doi.org/10.1063/1.2971187
Kan, Er Jun ; Wu, Xiaojun ; Li, Zhenyu ; Zeng, X. C. ; Yang, Jinlong ; Hou, J. G. / Half-metallicity in hybrid BCN nanoribbons. In: Journal of Chemical Physics. 2008 ; Vol. 129, No. 8.
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