Can Inorganic Salts Tune Electronic Properties of Graphene?

TL;DR

This study uses density functional theory to investigate how neutral ionic clusters adsorbed on graphene quantum dots influence their electronic properties, revealing sensitivity of HOMO and LUMO levels to ionic presence and positioning.

Contribution

It demonstrates that neutral ionic clusters can modulate the electronic structure of GQDs, providing insights into tuning their properties for technological applications.

Findings

HOMO and LUMO levels are highly sensitive to adsorbed ions.

The band gap change is modest compared to free ions.

Ionic distance affects electronic level shifts.

Abstract

Electronic properties of graphene quantum dots (GQDs) constitute a subject of intense scientific interest. Being smaller than 20 nm, GQDs contain confined excitons in all dimensions simultaneously. GQDs feature a non-zero band gap and luminesce on excitation. Tuning their electronic structure is an attractive goal with a technological promise. In this work, we apply density functional theory to study an effect of neutral ionic clusters adsorbed on GQD surface. We conclude that both HOMO and LUMO of GQD are very sensitive to the presence of ions and to their distance from the GQD surface. However, the alteration of the band gap itself is modest, as opposed to the case of free ions (recent reports). Our work fosters progress in modulating electronic properties of nanoscale carbonaceous materials.