Edge reconstruction induces magnetic and metallic behavior in zigzag graphene nanoribbons

TL;DR

This study investigates how edge reconstruction in zigzag graphene nanoribbons alters their magnetic and electronic properties, revealing pathways to create metallic and magnetic graphene-based devices.

Contribution

It demonstrates that edge reconstruction leads to nonmagnetic or ferromagnetic metallic states, offering new control over graphene nanoribbon properties for device applications.

Findings

Reconstruction results in nonmagnetic metallic ground state.

One edge reconstruction stabilizes ferromagnetic metallic state.

Reconstructed edges suppress local spin density and increase density of states at Fermi level.

Abstract

The edge reconstruction of zigzag graphene nanoribbons to a stable line of alternatively fused seven and five membered rings with hydrogen passivation has been studied within density functional theory with both localized and extended basis approximations. Reconstruction of both edges results in a nonmagnetic metallic ground state, whereas the one edge reconstruction stabilizes the system in a ferromagnetic metallic ground state. The reconstructed edge suppresses the local spin density of atoms and contributes finite density of states at Fermi energy. Our study paves a new way to fabricate the metallic electrodes for semiconducting graphene devices with full control over the magnetic behavior without any lattice mismatch between leads and the channel.