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Graphene and silicene quantum dots for nanomedical diagnostics

In the present work, the prominent effects of edge functionalization, size variation and base material on the structural, electronic and optical properties of diamond shaped graphene and silicene quantum dots are investigated. Three functional groups, namely (–CH(3), –OH and –COOH) are investigated...

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Detalles Bibliográficos
Autores principales: Drissi, L. B., Ouarrad, H., Ramadan, F. Z., Fritzsche, W.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9047344/
https://www.ncbi.nlm.nih.gov/pubmed/35494439
http://dx.doi.org/10.1039/c9ra08399e
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author Drissi, L. B.
Ouarrad, H.
Ramadan, F. Z.
Fritzsche, W.
author_facet Drissi, L. B.
Ouarrad, H.
Ramadan, F. Z.
Fritzsche, W.
author_sort Drissi, L. B.
collection PubMed
description In the present work, the prominent effects of edge functionalization, size variation and base material on the structural, electronic and optical properties of diamond shaped graphene and silicene quantum dots are investigated. Three functional groups, namely (–CH(3), –OH and –COOH) are investigated using the first principles calculations based on the density functional, time-dependent density functional and many-body perturbation theories. Both the HOMO–LUMO energy gap, the optical absorption and the photoluminescence are clearly modulated upon functionalization compared to the H-passivated counterparts. Besides the functional group, the geometric distortion induced in some QDs also influences their optical features ranging from near ultra-violet to near infra-red. All these results indicate that edge-functionalizations provide a favorable key factor for adjusting the optoelectronic properties of quantum dots for a wide variety of nanomedical applications, including in vitro and in vivo bioimaging in medical diagnostics and therapy.
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spelling pubmed-90473442022-04-28 Graphene and silicene quantum dots for nanomedical diagnostics Drissi, L. B. Ouarrad, H. Ramadan, F. Z. Fritzsche, W. RSC Adv Chemistry In the present work, the prominent effects of edge functionalization, size variation and base material on the structural, electronic and optical properties of diamond shaped graphene and silicene quantum dots are investigated. Three functional groups, namely (–CH(3), –OH and –COOH) are investigated using the first principles calculations based on the density functional, time-dependent density functional and many-body perturbation theories. Both the HOMO–LUMO energy gap, the optical absorption and the photoluminescence are clearly modulated upon functionalization compared to the H-passivated counterparts. Besides the functional group, the geometric distortion induced in some QDs also influences their optical features ranging from near ultra-violet to near infra-red. All these results indicate that edge-functionalizations provide a favorable key factor for adjusting the optoelectronic properties of quantum dots for a wide variety of nanomedical applications, including in vitro and in vivo bioimaging in medical diagnostics and therapy. The Royal Society of Chemistry 2020-01-03 /pmc/articles/PMC9047344/ /pubmed/35494439 http://dx.doi.org/10.1039/c9ra08399e Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Drissi, L. B.
Ouarrad, H.
Ramadan, F. Z.
Fritzsche, W.
Graphene and silicene quantum dots for nanomedical diagnostics
title Graphene and silicene quantum dots for nanomedical diagnostics
title_full Graphene and silicene quantum dots for nanomedical diagnostics
title_fullStr Graphene and silicene quantum dots for nanomedical diagnostics
title_full_unstemmed Graphene and silicene quantum dots for nanomedical diagnostics
title_short Graphene and silicene quantum dots for nanomedical diagnostics
title_sort graphene and silicene quantum dots for nanomedical diagnostics
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9047344/
https://www.ncbi.nlm.nih.gov/pubmed/35494439
http://dx.doi.org/10.1039/c9ra08399e
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