Zigzag graphene nanoribbon edge reconstruction with Stone-Wales defects

TL;DR

This study investigates how Stone-Wales defect-induced edge reconstruction in zigzag graphene nanoribbons alters their electronic edge states, revealing new dispersive states and changes in Landau level degeneracy.

Contribution

It introduces a detailed analysis of edge state modifications due to Stone-Wales defects using tight-binding and ab-initio methods, highlighting new dispersive edge states and their decay properties.

Findings

Reconstructed edges host new dispersive edge states.

Decay lengths of edge state amplitudes vary and diverge at Dirac points.

Magnetic field lifts degeneracy of zero-energy Landau levels.

Abstract

In this article, we study zigzag graphene nanoribbons with edges reconstructed with Stone-Wales defects, by means of an empirical (first-neighbor) tight-binding method, with parameters determined by ab-initio calculations of very narrow ribbons. We explore the characteristics of the electronic band structure with a focus on the nature of edge states. Edge reconstruction allows the appearance of a new type of edge states. They are dispersive, with non-zero amplitudes in both sub-lattices; furthermore, the amplitudes have two components that decrease with different decay lengths with the distance from the edge; at the Dirac points one of these lengths diverges, whereas the other remains finite, of the order of the lattice parameter. We trace this curious effect to the doubling of the unit cell along the edge, brought about by the edge reconstruction. In the presence of a magnetic field, the zero-energy Landau level is no longer degenerate with edge states as in the case of pristine zigzag ribbon.