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)....

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Bibliographic Details
Published in:Journal of computational electronics 2021-12, Vol.20 (6), p.2387-2402
Main Authors: El-Mansy, M. A. M., Suvitha, A., Osman, W., Khaled, Khaled F.
Format: Article
Language:English
Subjects:
Absorption spectra
Biocompatibility
Density functional theory
Electrical Engineering
Energy
Engineering
Graphene
Mathematical and Computational Engineering
Mathematical and Computational Physics
Mechanical Engineering
Memory devices
Nonlinear optics
Optical and Electronic Materials
Optical properties
Optoelectronic devices
Pyrroles
Quantum dots
Surface area
Surface chemistry
Theoretical
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Summary: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.
ISSN:1569-8025
1572-8137
DOI:10.1007/s10825-021-01773-w