Intrinsic Half-metallicity in Edge Fluorinated Armchair Boron Nitride Nanoribbons

TL;DR

This study predicts intrinsic half-metallicity in edge-fluorinated armchair boron nitride nanoribbons, highlighting their potential for spintronics due to stable, spin-polarized electronic states with a sizable gap.

Contribution

First-principles calculations reveal that edge fluorination induces half-metallicity in armchair boron nitride nanoribbons, a novel approach for spintronic material design.

Findings

Half-metallicity occurs when only edge-B atoms are fluorinated.

Half-metal gap of 0.3 eV observed in specific nanoribbons.

Spin-polarized states are more stable by ~0.4 eV.

Abstract

We predict intrinsic half-metallicity in armchair boron nitride nanoribbons (ABNNRs) via edge fluorination. The stability, electronic and magnetic properties of bare and edge fluorinated ABNNRs have been systematically analyzed by means of first-principles calculations within the local spin-density approximation (LSDA). The ribbons whose only edge-B atoms passivated with F atoms (i.e., edge-N atoms are un-passivated), regardless of width, are found half-metallic with a half-metal gap of 0.3 eV. A 100 \% spin polarized charge transport across the Fermi level is expected for such ribbons as the spin polarized states are $\sim$0.4 eV more stable than the spin un-polarized states and only single-spin conducting channels are present across the Fermi level owing to the gigantic spin splitting. The existence of half-metallicity is attributed to the localization of electronic charge at bare edge-N atoms as revealed from the analysis of Bloch states and projected density of states (PDOS).The sufficiently large half-metal gap (0.3 eV) with huge difference in the energies ($\sim$ 0.4 eV) of spin polarized and spin compensated states projects these half-metallic ABNNRs as potential candidate for spintronics applications.