Origin of half-semimetallicity induced at interfaces of C-BN heterostructures

TL;DR

This study uses first-principles calculations to reveal how edge magnetism and polarity effects in C-BN heterostructures induce half-semimetallicity at interfaces, enabling tunable electronic properties in nanostructures.

Contribution

It demonstrates the emergence of half-semimetallicity at C-BN interfaces due to combined edge magnetism and polarity effects, a novel finding in 2D heterostructures.

Findings

Half-semimetallicity occurs at C-BN interfaces with a spin-dependent gap.

Ribbon width influences the emergence of half-semimetallicity.

Results suggest potential for tuning electronic properties at nanointerfaces.

Abstract

First-principles density functional calculations are performed in C-BN heterojunctions. It is shown that the magnetism of the edge states in zigzag shaped graphene strips and polarity effects in BN strips team up to give a spin asymmetric screening that induces half-semimetallicity at the interface, with a gap of at least a few tenths of eV for one spin orientation and a tiny gap of hundredths of eV for the other. The dependence with ribbon widths is discussed, showing that a range of ribbon widths is required to obtain half-semimetallicity. These results open new routes for tuning electronic properties at nanointerfaces and exploring new physical effects similar to those observed at oxide interfaces, in lower dimensions.