▎ 摘　　要

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.