Tunable electronic properties of partially edge-hydrogenated armchair boron-nitrogen-carbon nanoribbons

TL;DR

This study uses first-principles DFT calculations to explore how partial and full edge hydrogenation affects the electronic and magnetic properties of armchair boron-nitrogen-carbon nanoribbons, revealing tunable behaviors including metallicity and spin polarization.

Contribution

It demonstrates that partial edge hydrogenation induces diverse electronic and magnetic properties in ABNC nanoribbons, including metallicity and spin polarization, which are uncommon in armchair configurations.

Findings

Partially hydrogenated ABNCNRs can be metallic or semiconducting.

Certain passivation patterns lead to spin polarization.

Larger width ribbons are more stable.

Abstract

We employ first-principles calculations based density-functional-theory (DFT) approach to study electronic properties of partially and fully edge-hydrogenated armchair boron-nitrogen-carbon (BNC) nanoribbons (ABNCNRs), with widths between 0.85 nm to 2.3 nm. Due to the partial passivation of edges, electrons which do not participate in the bonding, form new energy states located near the Fermi-level. Because of these additional bands, some ABNCNRs exhibit metallic behavior, which is quite uncommon in armchair nanoribbons. Our calculations reveal that the metallic behavior is observed for the following passivation patterns: (i) when B atom from one edge, and N atom from another edge, are unpassivated. (ii) when N atoms from both the edges are unpassivated. (iii) when C atom from one edge, and N atom from another edge, are unpassivated. Furthermore, spin-polarization is also observed for certain passivation schemes, which is also quite uncommon for armchair nanoribbons. Thus, our results suggest that ABNCNRs exhibit a wide range of electronic and {magnetic }properties in that the fully edge-hydrogenated ABNCNRs are direct band gap semiconductors, while partially edge-hydrogenated ones are either semiconducting, or metallic, while simultaneously exhibiting spin polarization, based on the nature of passivation. We also find that the ribbons with larger widths are more stable, as compared to the narrower ones.