Half-metallicity in hybrid BCN nanoribbons

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Author(s)

  • Er-Jun Kan
  • Xiaojun Wu
  • Zhenyu Li
  • Jinlong Yang
  • J. G. Hou

Detail(s)

Original languageEnglish
Article number084712
Journal / PublicationJournal of Chemical Physics
Volume129
Issue number8
Publication statusPublished - 2008
Externally publishedYes

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. © 2008 American Institute of Physics.

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Citation Format(s)

Half-metallicity in hybrid BCN nanoribbons. / Kan, Er-Jun; Wu, Xiaojun; Li, Zhenyu et al.
In: Journal of Chemical Physics, Vol. 129, No. 8, 084712, 2008.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review