Decay behavior of localized states at reconstructed armchair graphene edges

TL;DR

This paper investigates the decay behavior of localized edge states in reconstructed armchair graphene edges using density functional theory, revealing their electronic structure and wavefunction decay characteristics.

Contribution

It provides a detailed analysis of the complex band structures and decay behavior of edge states in reconstructed armchair graphene edges using first-principles calculations.

Findings

Edge states exhibit specific decay behaviors in graphene.

Complex band structures differ between armchair and zigzag directions.

First-principles and tight-binding results are consistent.

Abstract

Density functional theory calculations are used to investigate the electronic structures of localized states at reconstructed armchair graphene edges. We consider graphene nanoribbons with two different edge types and obtain the energy band structures and charge densities of the edge states. By examining the imaginary part of the wavevector in the forbidden energy region, we reveal the decay behavior of the wavefunctions in graphene. The complex band structures of graphene in the armchair and zigzag directions are presented in both tight-binding and first-principles frameworks.