Half-Metallicity in Undoped and Boron Doped Graphene Nanoribbons in Presence of Semi-local Exchange-Correlation Interactions

TL;DR

This study uses density functional theory to explore how doping and exchange-correlation effects induce half-metallicity in zigzag graphene nanoribbons, highlighting potential spintronics applications.

Contribution

It demonstrates that Boron doping stabilizes ferromagnetic half-metallicity in ZGNRs regardless of electric field, a novel finding for spintronic device design.

Findings

Boron doping stabilizes ferromagnetic ground state in ZGNRs.

Half-metallicity can be achieved with semi-local exchange-correlation effects.

Boron-doped ZGNRs exhibit field-independent half-metallicity.

Abstract

We perform density functional calculations on one-dimensional zigzag edge graphene nano-ribbons (ZGNRs) of different widths, with and without edge doping including semi-local exchange-correlations. Our study reveals that, although the ground state of edge passivated (with hydrogen) ZGNRs prefers to be anti-ferromagnetic, the doping of both the edges with Boron atoms stabilizes the system in a ferromagnetic ground state. Both the local and semi-local exchange-correlations result in half-metallicity in edge passivated ZGNRs at a finite cross-ribbon electric field. However, the ZGNR with Boron edges shows half-metallic behavior irrespective of the ribbon-width even in absence of electric field and this property sustains for any field strength, opening a huge possibility of applications in spintronics.