Electronic properties of zigzag, armchair and their hybrid quantum dots of graphene and boron-nitride with and without substitution: A DFT study

TL;DR

This study uses density functional theory to explore how edge substitution affects the electronic properties of various graphene and boron-nitride quantum dots, including hybrid structures, revealing potential for tuning their electronic behavior.

Contribution

It introduces a comprehensive DFT analysis of edge substitution effects on both pure and hybrid graphene and boron-nitride quantum dots, including zigzag and armchair types.

Findings

Edge substitution significantly alters electronic properties.

Hybrid quantum dots exhibit distinct electronic behaviors.

Substitution enables tuning of quantum dot properties.

Abstract

Spin-polarized density functional theory calculations have been performed on armchair graphene quantum dots and boron-nitride quantum dots (A-G/BN-QDs) and the effect of carbon/boron-nitride substitution on the electronic properties of these A-G/BN-QDs has been investigated. As a first step to consider more realistic quantum dots, quantum dots which are a combination of zigzag QDs and armchair QDs have been considered. Effect of substitution on these hybrid quantum dots has been explored for both GQDs and BNQDs and such results have been compared and contrasted with the results of substituted A-G/BN-QDs and their zigzag analogues. Our work suggests that the edge substitution can play an important tool while tuning the electronic properties of quantum dots.