Molecular dynamics of halogenated graphene - hexagonal boron nitride nanoribbons

G A Nemnes,D V Anghel,Camelia Visan,A Manolescu

doi:10.1088/1742-6596/738/1/012027

Abstract

The hybrid graphene - hexagonal boron nitride (G-hBN) systems offer new routes in the design of nanoscale electronic devices. Using 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.

Highlights

Motivated by recent developments in achieving highly defined patterns in hybrid graphene hexagonal boron nitride (G-hBN) materials [1, 2] we investigate the structural, electrical and vibrational properties of halogenated graphene - hexagonal boron nitride (G-hBN) nanoribbons
We analyze here the electronic and vibrational properties of graphene, hBN and mixed G-hBN nanoribbons with the focus on the changes induced by passivation with hydrogen and different halogen atoms of different mass and electronegativity
We find that the in-phase structures, in which the passivating atoms (Cl, Br, I) at about the same x coordinate are on the same side of the nanoribbon plane, have lower total energies

Summary

Introduction

Motivated by recent developments in achieving highly defined patterns in hybrid graphene hexagonal boron nitride (G-hBN) materials [1, 2] we investigate the structural, electrical and vibrational properties of halogenated G-hBN nanoribbons. By embedding hBN in graphene one opens the possibility of the field effect control over the active region. During the past few years several devices using G-hBN materials have been proposed, such as field effect transistors [3,4], spin filters [5,6,7], core-shell nanoflakes [8], tunneling double barrier structures [9] and thermoelectric devices [10,11,12,13,14]. We analyze here the electronic and vibrational properties of graphene, hBN and mixed G-hBN nanoribbons with the focus on the changes induced by passivation with hydrogen and different halogen atoms of different mass and electronegativity. The results indicate the possibility of tuning of the bandgap energy and the natural vibration frequency by changing the edge passivating atoms

Methods

Results

Conclusion