Stability of antiphase line defects in nanometer-sized boron-nitride cones

TL;DR

This study uses first-principles calculations to analyze the stability of boron nitride nanocones, revealing that antiphase boundaries and carbon doping can enhance stability and introduce localized electronic states.

Contribution

It demonstrates that boron nitride cones with antiphase boundaries can be more stable and that carbon doping further stabilizes these defects while affecting electronic properties.

Findings

Antiphase boundaries can increase cone stability.

Carbon doping enhances stability and introduces localized states.

The most stable structure has a spin splitting of 0.5 eV.

Abstract

We investigate the stability of boron nitride conical sheets of nanometer size, using first-principles calculations. Our results indicate that cones with an antiphase boundary (a line defect that contains either B-B or N-N bonds) can be more stable than those without one. We also find that doping the antiphase boundaries with carbon can enhance their stability, leading also to the appearance of localized states in the bandgap. Among the structures we considered, the one with the smallest formation energy is a cone with a carbon-modified antiphase boundary that presents a spin splitting of about 0.5 eV at the Fermi level.