Conductance recovery and spin polarization in boron and nitrogen codoped graphene nanoribbons

TL;DR

This study uses ab initio methods to explore how B-N edge doping in graphene nanoribbons can recover electronic transport properties and induce spin polarization, with implications for spintronic device design.

Contribution

It reveals that B-N codoping is energetically favorable and can restore pristine GNR transport properties while enabling spin-polarized currents in ferromagnetic states.

Findings

B-N codoping is energetically favorable.

Restores electronic transport properties of GNRs.

Enables spin-polarized currents in ferromagnetic states.

Abstract

We present an ab initio study of the structural, electronic, and quantum transport properties of B-N-complex edge-doped graphene nanoribbons (GNRs). We find that the B-N edge codop-ing is energetically a very favorable process and furthermore can achieve novel doping effects that are absent for the single B or N doping. The compensation effect between B and N is predicted to generally recover the excellent electronic transport properties of pristine GNRs. For the zigzag GNRs, however, the spatially localized B-N defect states selectively destroy the doped-side spin-polarized GNR edge currents at the valence and conduction band edges. We show that the energetically and spatially spin-polarized currents survive even in the fully ferromagnetic metallic state and heterojunction configurations. This suggests a simple yet ef-ficient scheme to achieve effectively smooth GNR edges and graphene-based spintronic de-vices.