Computational Determination of the Electronic Structure for different Graphene Quantum Dot geometries

TL;DR

This paper presents a computational study on how the shape, size, and edge functionalization of graphene quantum dots influence their electronic properties, enabling targeted tuning of their bandgap for nanomaterial applications.

Contribution

It introduces a theoretical model that explains the dependence of electronic properties on geometry and edge chemistry of graphene quantum dots.

Findings

Electronic properties depend on shape and size.

Bandgap can be tuned via edge functionalization.

Model predicts effects of nanostructure modifications.

Abstract

The interaction between carbon nanostructures like quantum dots and radiation can generate different effects inside the nanomaterial, with the use of computational methods such effects can be predicted and optimize the material allowing a desired output. In this work, a theoretical model for pristine graphene quantum dots is studied, allowing to explain the shape and size dependence for the electronic properties and how the bandgap can be tuned with the functionalization of the nanostructure at the edges.