Exploring the electronic and optical absorption properties for homo- and hetero-pyrrole-graphene quantum dots
ElMansy, mohamed; Suvitha, A.; Osman W.; Khaled, Khaled F.;
Abstract
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.
Other data
| Title | Exploring the electronic and optical absorption properties for homo- and hetero-pyrrole-graphene quantum dots | Authors | ElMansy, mohamed ; Suvitha, A.; Osman W. ; Khaled, Khaled F. | Keywords | Graphene;Modeling;Optoelectronics;Polymers interactions;Quantum dots;sensors | Issue Date | 1-Jan-2021 | Publisher | SPRINGER | Journal | Journal of Computational Electronics | ISSN | 15698025 | DOI | 10.1007/s10825-021-01773-w | Scopus ID | 2-s2.0-85114895220 | Web of science ID | WOS:000695759200002 |
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