Influence of edge functionalization on the structural and photophysical properties of graphene quantum dots

Graphene quantum dots (GQDs), with unique optical and electronic properties, have gained significant attention for their application in optoelectronics, biomedical imaging, and agriculture. In this study, we examined how incorporating carboxyl, hydroxyl, and epoxy groups into a C54H18 graphene model affected GQD structure, aggregation behavior, and photophysical properties using molecular dynamics simulations and density functional theory calculations. The effects of functionalization on the morphology, energy gap, and light absorption properties of GQDs provided insights into their application as sustainable agricultural agents. The influence of GQDs with different edge functionalization on tobacco plant growth was demonstrated by hydroponic experiments on tobacco seedlings.