Doped Graphene Quantum Dots UV-Vis Absorption Spectrum: A high-throughput TDDFT study

We report on time-dependent density functional theory (TDDFT) calculations of the excited states of 63 different graphene quantum dots (GQDs) in square shape with side lengths 1 nm, 1.5 nm and 2 nm. We investigate the systematics and trends in the UV-Vis absorption spectra of these GQDs, which are d...

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Bibliographic Details
Published in:arXiv.org 2022-06
Main Authors: \c{S}ener Özönder, Ünlü, Caner, Güleryüz, Cihat, Trabzon, Levent
Format: Article
Language:English
Subjects:
Absorption spectra
Density functional theory
Dopants
Graphene
Mathematical analysis
Quantum dots
Visible spectrum
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Summary:We report on time-dependent density functional theory (TDDFT) calculations of the excited states of 63 different graphene quantum dots (GQDs) in square shape with side lengths 1 nm, 1.5 nm and 2 nm. We investigate the systematics and trends in the UV-Vis absorption spectra of these GQDs, which are doped with elements B, N, O, S and P at dopant percentages 1.5%, 3%, 5% and 7%. The results show how the peaks in the UV and visible parts of the spectrum as well as the total absorption evolve in the chemical parameter space along the coordinates of size, dopant type and dopant percentage. The absorption spectra calculated here can be used to obtain particular GQD mixture proportions that would yield a desired absorption profile such as flat absorption across the whole visible spectrum or one that is locally peaked around a chosen wavelength.
ISSN:2331-8422