Band-gap engineering via tailored line defects in boron-nitride nanoribbons, sheets, and nanotubes

Xiuling Li, Xiaojun Wu, Xiao Cheng Zeng, Jinlong Yang

Research output: Contribution to journalArticle

89 Citations (Scopus)

Abstract

We perform a comprehensive study of the effects of line defects on electronic and magnetic properties of monolayer boron-nitride (BN) sheets, nanoribbons, and single-walled BN nanotubes using first-principles calculations and Born-Oppenheimer quantum molecular dynamic simulation. Although line defects divide the BN sheet (or nanotube) into domains, we show that certain line defects can lead to tailor-made edges on BN sheets (or imperfect nanotube) that can significantly reduce the band gap of the BN sheet or nanotube. In particular, we find that the line-defect-embedded zigzag BN nanoribbons (LD-zBNNRs) with chemically homogeneous edges such as B- or N-terminated edges can be realized by introducing a B 2, N 2, or C 2 pentagon-octagon-pentagon (5-8-5) line defect or through the creation of the antisite line defect. The LD-zBNNRs with only B-terminated edges are predicted to be antiferromagnetic semiconductors at the ground state, whereas the LD-zBNNRs with only N-terminated edges are metallic with degenerated antiferromagnetic and ferromagnetic states. In addition, we find that the hydrogen-passivated LD-zBNNRs as well as line-defect-embedded BN sheets (and nanotubes) are nonmagnetic semiconductors with markedly reduced band gap. The band gap reduction is attributed to the line-defect-induced impurity states. Potential applications of line-defectembedded BN nanomaterials include nanoelectronic and spintronic devices.

Original languageEnglish (US)
Pages (from-to)4104-4112
Number of pages9
JournalACS Nano
Volume6
Issue number5
DOIs
StatePublished - May 22 2012

Fingerprint

Nanoribbons
Carbon Nanotubes
Boron nitride
boron nitrides
Nanotubes
nanotubes
Energy gap
engineering
Defects
defects
boron nitride
Semiconductor materials
Magnetoelectronics
Nanoelectronics
Nanostructured materials
Electronic properties
Ground state
Molecular dynamics
Hydrogen
Monolayers

Keywords

  • Band gap reduction
  • H-BN sheet
  • Line defect
  • Nanoribbon
  • Nanotube

ASJC Scopus subject areas

  • Materials Science(all)
  • Engineering(all)
  • Physics and Astronomy(all)

Cite this

Band-gap engineering via tailored line defects in boron-nitride nanoribbons, sheets, and nanotubes. / Li, Xiuling; Wu, Xiaojun; Zeng, Xiao Cheng; Yang, Jinlong.

In: ACS Nano, Vol. 6, No. 5, 22.05.2012, p. 4104-4112.

Research output: Contribution to journalArticle

Li, Xiuling ; Wu, Xiaojun ; Zeng, Xiao Cheng ; Yang, Jinlong. / Band-gap engineering via tailored line defects in boron-nitride nanoribbons, sheets, and nanotubes. In: ACS Nano. 2012 ; Vol. 6, No. 5. pp. 4104-4112.
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