Molecular dynamics of halogenated graphene - hexagonal boron nitride nanoribbons

The hybrid graphene - hexagonal boron nitride (G-hBN) systems offer new routes in the design of nanoscale electronic devices. Using {\it ab initio} density functional theory calculations we investigate the dynamics of zig-zag nanoribbons a few interatomic distances wide. Several structures are analy...

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Bibliographic Details
Published in:arXiv.org 2016-06
Main Authors: Nemnes, George Alexandru, Visan, Camelia, Anghel, Dragos Victor, Manolescu, Andrei
Format: Article
Language:English
Subjects:
Boron nitride
Density functional theory
Dynamic structural analysis
Electronic devices
Graphene
Halogenation
Mechanical properties
Molecular dynamics
Nanoribbons
Resonant frequencies
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Summary:The hybrid graphene - hexagonal boron nitride (G-hBN) systems offer new routes in the design of nanoscale electronic devices. Using {\it ab initio} density functional theory calculations we investigate the dynamics of zig-zag nanoribbons a few interatomic distances wide. Several structures are analyzed, namely pristine graphene, hBN and G-hBN systems. By passivating the nanoribbon edges with hydrogen and different halogen atoms, one may tune the electronic and mechanical properties, like the band gap energies and the natural frequencies of vibration.
ISSN:2331-8422
DOI:10.48550/arxiv.1606.00725