Molecular dynamics of halogenated graphene - hexagonal boron nitride nanoribbons

TL;DR

This study uses ab initio density functional theory to explore how passivating zig-zag graphene-hBN nanoribbons with hydrogen and halogens affects their electronic and mechanical properties, including band gaps and vibrational frequencies.

Contribution

It provides new insights into how edge passivation with halogens can tune the properties of G-hBN nanoribbons at the atomic level.

Findings

Passivation with halogens modifies electronic properties.

Edge passivation influences vibrational frequencies.

Different passivating atoms lead to distinct property changes.

Abstract

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.