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

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

Detail(s)

Original languageEnglish
Pages (from-to)4104-4112
Journal / PublicationACS Nano
Volume6
Issue number5
Publication statusPublished - 22 May 2012
Externally publishedYes

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. © 2012 American Chemical Society.

Research Area(s)

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

Bibliographic Note

Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to lbscholars@cityu.edu.hk.

Citation Format(s)

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

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

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review