Graphene quantum dots embedded in hexagonal boron nitride sheets

TL;DR

This study uses first-principles calculations to explore how embedding graphene quantum dots in hexagonal boron nitride sheets affects their electronic properties, revealing band gap dependence on quantum confinement and orbital hybridization.

Contribution

It provides new insights into the electronic structure of graphene quantum dots within boron nitride sheets using density functional theory.

Findings

Band gaps are influenced by quantum confinement effects.

Energy states near the Fermi level are localized around the quantum dots.

Hybridization of B, N, and C orbitals affects electronic properties.

Abstract

We have carried out first-principles calculations on electronic properties of graphene quantum dots embedded in hexagonal boron nitride monolayer sheets. The calculations with density functional theory show that the band gaps of quantum dots are determined by the quantum confinement effects and the hybridization of {\pi} orbitals from B, N and C atoms. The energy states near the Fermi level are found to be strongly localized within and in the vicinity of the quantum dots.