Theoretical insights into tunable electronic properties of graphene quantum dots through ZnO doping

• Published in: Chemical physics impact Vol. 7; p. 100305
• Main Authors: Ajeel, Fouad N., Mohsin, Kareem H., Shakier, Hussein G., Khamees, Salam K., Mutier, Mohammed N.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01-12-2023; Elsevier
• Subjects: Bandgap; Chemical doping; DFT; Quantum dots; ZnO dimers; Chemical doping; DFT; Quantum dots; ZnO dimers; Bandgap
• ISSN: 2667-0224; 2667-0224
• DOI: 10.1016/j.chphi.2023.100305

Quantum dots are interesting systems because they can be tuned electronically. We used graphene quantum dots (GQDs) known as the formula C24H12 as a model for studying the effect of zinc oxide (ZnO) dimers on the structural and electronic properties of GQDs by density functional theory (DFT) investigation. By modifying a GQD geometrical pattern with ZnO dimers, three different forms of ZnO dimers are used to create the zinc and oxygen atoms in the ortho, meta, and para positions. Based on our findings, it has been found that the bandgap values of the GQD structure are significantly influenced by the presence and form of ZnO dimers. the electronic characteristics of GQD are affected not only by the number of GQD dimers present but also by the arrangement of ZnO dimers within the GQD. By suitably doping ZnO dimers, we can tune the bandgap of GQDs. These findings provide insight into how chemical doping affects the electronic characteristics of GQDs and motivate the design of nanodevices with improved electronic performance.
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