Half-metallicity in Armchair Boron Nitride Nanoribbons: A First-Principles Study

TL;DR

This study predicts half-metallicity in hydrogenated armchair boron nitride nanoribbons using first-principles calculations, indicating potential for spintronic device applications.

Contribution

First-principles prediction of half-metallicity in edge hydrogenated ABNNRs, revealing how edge passivation influences electronic and magnetic properties.

Findings

ABNNRs with edge B passivation are half-metallic with 0.26 eV gap.

Upto 100% spin polarized charge transport predicted.

Hydrogenation of edge N atoms induces magnetic semiconducting behavior.

Abstract

Using density functional theory, we predict half-metallicity in edge hydrogenated armchair boron nitride nanoribbons (ABNNRs). The predicted spin polarization is analyzed in detail by calculating electronic and magnetic properties of these hydrogenated ABNNRs by means of first-principles calculations within the local spin-density approximation (LSDA). ABNNRs with only edge B atoms passivated by H atoms are found to be half-metallic (regardless of their width) with a half-metal gap of 0.26 eV. Upto 100% spin polarized charge transport is predicted across the Fermi level owing to the giant spin splitting. Transmission spectrum analysis also confirms the separation of spin up and spindown electronic channels. It is revealed that H-passivation of only edge N atoms transforms non-magnetic bare ribbons into energetically stable magnetic semiconductors whereas hydrogenation of both the edges does not affect the electronic and magnetic state of bare ribbons significantly. The results are promising towards the realization of inorganic spintronic devices.