Polyaniline (C_{3}N) nanoribbons: Magnetic metal, Semiconductor, and Half-Metal

TL;DR

This study investigates the electronic and magnetic properties of polyaniline (C3N) nanoribbons, revealing their potential as magnetic metals, semiconductors, and half-metals, with tunable band gaps influenced by edge passivation and electric fields.

Contribution

It provides a detailed theoretical analysis of C3N nanoribbons' electronic and magnetic behaviors, highlighting the effects of edge nitrogen atoms and external electric fields, which was not previously explored.

Findings

Nitrogen edge atoms increase stability and magnetization.

Armchair nanoribbons are gapless spin semiconductors or half-metals depending on magnetic state.

Hydrogen passivation and electric fields can tune the band gap of nanoribbons.

Abstract

Two-dimensional polyaniline sheet has been recently synthesized and found that it is a semiconductor with indirect band gap. Polyaniline nanoribbons decomposed from two-dimensional polyaniline sheet (C3N sheet) are investigated using density functional theory. The existence of nitrogen atoms in the edge of the ribbons increases stability and magnetization of the ribbons and make them different from graphene nanoribbons. Unsaturated nanoribbons are magnetic metals so that armchair C3N nanoribbons are gap-less spin semicon- ductors in the antiferromagnetic state and half-metals in the ferromagnetic state. A transition from metal to semiconductor is observed in the armchair C3N nanoribbons when the edge atoms are passivated by hy- drogen. The band gap of hydrogen saturated armchair C3N nanoribbons can be controlled using an external transverse electric field so that its magnitude is dependent on the direction of the electric field. Being metal or semiconductor in hydrogen saturated zigzag C3N nanoribbons is strongly dependent on the edge atoms so that just ribbons having nitrogen atoms in both edges are semiconductor. An external electric field cannot induce any spin polarization in the zigzag nanoribbons which is in contrast with what was observed in zigzag