Effects of Edge Oxidation on the Structural, Electronic, and Magnetic Properties of Zigzag Boron Nitride Nanoribbons

TL;DR

This study explores how edge oxidation affects the stability, electronic, and magnetic properties of zigzag boron nitride nanoribbons, revealing potential for nano-electronic and spintronic device applications.

Contribution

It demonstrates that edge functionalization, especially hydroxylation, influences stability and induces spin-polarized half-metallic states under electric fields.

Findings

Hydroxylated ZBNNRs are most stable among functional groups.

External electric fields induce spin-polarized half-metallicity.

Ribbon width affects the electric field required for half-metallicity.

Abstract

The effects of edge chemistry on the relative stability and electronic properties of zigzag boron nitride nanoribbons (ZBNNRs) are investigated. Among all functional groups considered, fully hydroxylated ZBNNRs are found to be the most energetically stable. When an in-plane external electric field is applied perpendicular to the axis of both hydrogenated and hydroxylated ZBNNRs, a spin-polarized half-metallic state is induced, whose character is different than that predicted for ZGNRs. The onset field for achieving the half-metallic state is found to mainly depend on the width of the ribbon. Our results indicate that edge functionalization of ZBNNRs may open the way for the design of new nano-electronic and nano-spintronic devices.