File(s) under permanent embargo

C-BN single-walled nanotubes from hybrid connection of BN/C nanoribbons : prediction by ab initio density functional calculations

journal contribution
posted on 01.01.2009, 00:00 authored by A Du, Ying (Ian) ChenYing (Ian) Chen, Z Zhu, G Lu, S Smith
We demonstrated for the first time by ab initio density functional calculation and molecular dynamics simulation that C0.5(BN)0.5 armchair single-walled nanotubes (NT) are gapless semiconductors and can be spontaneously formed via the hybrid connection of graphene/BN Nanoribbons (GNR/BNNR) at room temperature. The direct synthesis of armchair C0.5(BN)0.5 via the hybrid connection of GNR/BNNR is predicted to be both thermodynamically and dynamically stable. Such novel armchair C0.5(BN)0.5 NTs possess enhanced conductance as that observed in GNRs. Additionally, the zigzag C0.5(BN)0.5 SWNTs are narrow band gap semiconductors, which may have potential application for light emission. In light of recent experimental progress and the enhanced degree of control in the synthesis of GNRs and BNNR, our results highlight an interesting avenue for synthesizing a novel specific type of C0.5(BN)0.5 nanotube (gapless or narrow direct gap semiconductor), with potentially important applications in BNC-based nanodevices.

History

Journal

Journal of the American chemical society

Volume

131

Issue

5

Pagination

1682 - 1683

Publisher

American Chemical Society

Location

Washington, D.C.

ISSN

0002-7863

eISSN

1520-5126

Language

eng

Publication classification

C1.1 Refereed article in a scholarly journal