Boron Nitride Nanotubes as Templates for Half-Metal Nanowires

TL;DR

This study uses DFT calculations to explore the electronic properties of FeO-covered BN nanotubes, revealing their potential as half-metallic materials suitable for spintronics applications.

Contribution

It introduces a novel model for the formation energy of FeO-covered BN nanotubes and demonstrates their unique electronic properties, including half-metallicity, influenced by curvature and interaction effects.

Findings

FeO-covered BN nanotubes are more stable than FeO nanoparticles.

The tubes exhibit semiconducting, half-metallic, or semi-half-metallic behavior.

Curvature and interaction with BN are crucial for electronic properties.

Abstract

We investigate by means of DFT/GGA+U calculations the electronic and structural properties of magnetic nanotubes composed of an iron oxide monolayer and (n,0) Boron Nitride (BN) nanotubes, with n ranging from 6 up to 14. The formation energy per FeO molecule of FeO covered tubes is smaller than the formation energy of small FeO nanoparticles which suggest that the FeO molecules may cover the BN nanotubes rather than to aggregate to form the FeO bulk. We propose a continuous model for the FeO covered BN nanotubes formation energy which predicts that BN tubes with diameter of roughly 13 \AA are the most stable. Unlike carbon nanotubes, the band structure of FeO covered BN nanotubes can not be obtained by slicing the band structure of a FeO layer, the curvature and the interaction with the BN tube is determinant for the electronic behavior of FeO covered tubes. As a result the tubes are semiconductors, intrinsic half-metals or semi-half-metals that can become half-metals charged with either electrons and holes. Such a result may be important in the spintronics context.