Exploring the electronic and optical absorption properties for homo- and hetero-pyrrole-graphene quantum dots

Density functional theory as well as molecular mechanics force field (MMFF94) techniques are used to study intermolecular/intramolecular interactions, band offsets, physicochemical correlations, and nonlinear optical properties for 12 designed homo- and hetero-pyrrole-graphene quantum dots (PGQDs). Also, force field energy, minimum and maximum projection area, Van der Waals volume and 3D surface area, and total polar surface area for homo- and hetero-PGQDs are calculated. In addition, UV-Vis absorption spectra for homo- and hetero-PGQDs are computed. The interfacial electrons carry through functionalized GQDs with pyrroles bearings will help in screening the desired applications for proposed PGQDs as optoelectronic and memory switches devices.

Automated summary

In this study, density functional theory and molecular mechanics force field techniques were used to investigate the interactions, band offsets, physicochemical correlations, and nonlinear optical properties of 12 designed homo- and hetero-pyrrole-graphene quantum dots. Various parameters were calculated to assess the potential applications of these quantum dots in optoelectronic and memory switch devices.