Graphene and silicene quantum dots for nanomedical diagnostics

• Published in: RSC advances Vol. 1; no. 2; pp. 81 - 811
• Main Authors: Drissi, L. B, Ouarrad, H, Ramadan, F. Z, Fritzsche, W
• Format: Journal Article
• Language: English
• Published: England Royal Society of Chemistry 03-01-2020; The Royal Society of Chemistry
• Subjects: Chemistry; Density; Energy gap; First principles; Functional groups; Graphene; Medical imaging; Molecular orbitals; Optical properties; Optoelectronics; Perturbation; Photoluminescence; Quantum dots; Silicene; Time dependence; Two dimensional materials
• ISSN: 2046-2069; 2046-2069
• DOI: 10.1039/c9ra08399e

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.
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.