A DFT Study on the Electronic Structure of In-Plane Heterojunctions of Graphene and Hexagonal Boron Nitride Nanoribbons

TL;DR

This study uses DFT calculations to explore the electronic and structural properties of in-plane heterojunctions between graphene and hexagonal boron nitride nanoribbons, revealing metallic and ferromagnetic behaviors.

Contribution

It provides new insights into the electronic structure and magnetic properties of graphene/h-BN heterojunctions with various domain sizes, advancing nanoscale optoelectronic applications.

Findings

Charge density localizes at heterojunction edges.

Heterojunctions exhibit metallic and ferromagnetic properties.

Results are relevant for nanoscale magnetic and optoelectronic devices.

Abstract

The structural similarity between hexagonal boron nitride (h-BN) and graphene nanoribbons allows for the formation of heterojunctions with small chain stress. The combination of the insulation nature of the former and the quasi-metallic property of the latter makes this kind of heterostructure particularly interesting for flat optoelectronics. Recently, it was experimentally demonstrated that the shapes of the graphene and h-BN domains can be controlled precisely, and sharp graphene/h-BN interfaces can be created. Here, we investigated the electronic and structural properties of graphene (h-BN) nanoribbon domains of different sizes sandwiched between h-BN (graphene) nanoribbons forming in-plane heterojunctions. Different domain sizes for the zigzag termination were studied. Results showed that the charge density is localized in the edge of the heterojunctions, regardless of the domain size. These materials presented a metallic nature with a ferromagnetic behavior, which can be useful for magnetic applications at the nanoscale.