Theoretical Study on Electronic Properties of BN Dimers Doped Graphene Quantum dots

• Published in: BioNanoScience Vol. 14; no. 2; pp. 1110 - 1118
• Main Authors: Ajeel, Fouad N., Mutier, Mohammed N., Mohsin, Kareem H., Khamees, Salam K., Khudhair, Alaa M., Ahmed, Ali Ben
• Format: Journal Article
• Language: English
• Published: New York Springer US 2024; Springer Nature B.V
• Subjects: Benzene; Biological and Medical Physics; Biomaterials; Biophysics; Boron; Boron nitride; Circuits and Systems; Density functional theory; Dimers; Electronic properties; Energy gap; Engineering; Graphene; Hydrogen atoms; Molecular orbitals; Molecular structure; Nanotechnology; Nanotechnology devices; Quantum dots; Structural stability; Structure-function relationships; Electronic Properties; BN Dimers; DOS; DFT; Quantum dots
• ISSN: 2191-1630; 2191-1649
• DOI: 10.1007/s12668-024-01422-z

Using density functional theory (DFT), we investigate the structural, stability, and electronic properties of boron nitride (BN) dimers cooped graphene quantum dots (GQDs). A molecule with seven benzene rings and a hydrogen atom at the end of each edge carbon atom (C
24
H
12
) as a model for GQDs is used. We assumed that the geometrical arrangement of boron nitride (BN) dimers in GQDs can improve the electronic properties of GQDs. Different positions of B and N atoms are employed to create the three types of BN arrangement, ortho, meta, and para dimers. It has been discovered that the HOMO-LUMO energy gaps of the GQDs structure are significantly affected by the presence of BN dimers. It is noted the energy gap of GQDs changes from − 16.7% to -32.4% by adding BN dimers in different positions, which leads to significant applications. As a result of the value of the electronic gap being around 2.7 eV, these BN dimers can generate an electronic transition for the GQDs system, transforming it from an insulator to a semiconductor. Also, the arrangement of the BN dimers within the GQDs impacts the structural, stabilities, and electronic properties of the nanostructure. These results promote the development of nanodevices with GQDs energetic electronic abilities and improve our knowledge of how chemical doping affects their performance.