Half-metallicity in hybrid graphene/boron nitride nanoribbons with dihydrogenated edges

Yuling Liu, Xiaojun Wu, Yu Zhao, Xiao Cheng Zeng, Jinlong Yang

Research output: Contribution to journalArticle

86 Citations (Scopus)

Abstract

Motivated by successful fabrication of monolayer materials consisting of hybrid graphene and boron nitride domains (Ci, L.; et al. Nat. Mater. 2010, 9, 430-435), we report a first-principles study of hybrid graphene/boron nitride (C-BN) nanoribbons with dihydrogenated edge(s). The first-principles study suggests that hybrid C-BN nanoribbons can possess half-metallicity with a certain range of widths for the graphene and BN sections. In general, the hybrid C-BN nanoribbons, either in HC1HB 2-(C2)m(BN)n or HC 2HB2-(C2)m(BN) n form, can undergo the semiconductor-to-half-metal-to-metal transitions as the width of both graphene and BN nanoribbons increases. The calculated electronic structures of the hybrid C-BN nanoribbons suggest that dihydrogenation of the boron edge can induce localized edge states around the Fermi level, and the interaction among the localized edge states can lead to the semiconductor-to-half-metal-to-metal transitions.

Original languageEnglish (US)
Pages (from-to)9442-9450
Number of pages9
JournalJournal of Physical Chemistry C
Volume115
Issue number19
DOIs
StatePublished - May 19 2011

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Nanoribbons
Carbon Nanotubes
Graphite
Boron nitride
boron nitrides
Graphene
metallicity
graphene
transition metals
Transition metals
Metals
Semiconductor materials
Boron
metals
nitrides
boron
Fermi level
Electronic structure
electronic structure
Monolayers

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Half-metallicity in hybrid graphene/boron nitride nanoribbons with dihydrogenated edges. / Liu, Yuling; Wu, Xiaojun; Zhao, Yu; Zeng, Xiao Cheng; Yang, Jinlong.

In: Journal of Physical Chemistry C, Vol. 115, No. 19, 19.05.2011, p. 9442-9450.

Research output: Contribution to journalArticle

Liu, Yuling ; Wu, Xiaojun ; Zhao, Yu ; Zeng, Xiao Cheng ; Yang, Jinlong. / Half-metallicity in hybrid graphene/boron nitride nanoribbons with dihydrogenated edges. In: Journal of Physical Chemistry C. 2011 ; Vol. 115, No. 19. pp. 9442-9450.
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