C-BN Single-Walled Nanotubes from Hybrid Connection of BN/C Nanoribbons: Prediction by ab initio Density Functional Calculations

Simple item page
dc.contributor.authorDu, Ai Jun
dc.contributor.authorChen, Ying
dc.contributor.authorZhu, Zhong Hua
dc.contributor.authorLu, Gaoqing Max
dc.contributor.authorSmith, Sean C
dc.date.accessioned2015-12-10T22:30:39Z
dc.date.issued2009
dc.date.updated2016-02-24T10:36:54Z
dc.description.abstractWe 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.
dc.identifier.issn0002-7863
dc.identifier.urihttp://hdl.handle.net/1885/55184
dc.publisherAmerican Chemical Society
dc.sourceJournal of the American Chemical Society
dc.subjectKeywords: Ab initio; Degree of control; Density-functional calculations; Direct synthesis; Direct-gap semiconductor; Hybrid connection; Molecular dynamics simulations; Nano-devices; Nanoribbons; Narrow band gap; Potential applications; Room temperature; Single-wall
dc.titleC-BN Single-Walled Nanotubes from Hybrid Connection of BN/C Nanoribbons: Prediction by ab initio Density Functional Calculations
dc.typeJournal article
local.bibliographicCitation.issue5
local.bibliographicCitation.lastpage1683
local.bibliographicCitation.startpage1682
local.contributor.affiliationDu, Ai Jun, University of Queensland
local.contributor.affiliationChen, Ying, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationZhu, Zhong Hua, University of Queensland
local.contributor.affiliationLu, Gaoqing Max, University of Queensland
local.contributor.affiliationSmith, Sean C, University of Queensland
local.contributor.authoremailrepository.admin@anu.edu.au
local.contributor.authoruidChen, Ying, u9800982
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.identifier.absfor100708 - Nanomaterials
local.identifier.ariespublicationu4133361xPUB321
local.identifier.citationvolume131
local.identifier.doi10.1021/ja809053x
local.identifier.scopusID2-s2.0-67849127161
local.identifier.uidSubmittedByu4133361
local.type.statusPublished Version

Downloads

Original bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
01_Du_C-BN_Single-Walled_Nanotubes_2009.pdf
Size:
388.3 KB
Format:
Adobe Portable Document Format
Download

Collections

ANU Research Publications

DSpace software copyright © 2002-2024 LYRASIS