Structural Stability, Electronic, Magnetic, and Optical Properties of Rectangular Graphene and Boron Nitride Quantum Dots: Effects of Size, Substitution, and Electric Field

• Published in: Journal of physical chemistry. C 2013-11, Vol.117 (44), p.23295-23304
• Main Authors: Yamijala, Sharma SRKC, Bandyopadhyay, Arkamita, Pati, Swapan K
• Format: Article
• Language: English
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Cross-disciplinary physics: materials science; rheology; Exact sciences and technology; Fullerenes and related materials; diamonds, graphite; Magnetic properties and materials; Magnetic properties of nanostructures; Materials science; Nanoscale materials and structures: fabrication and characterization; Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation; Optical properties of low-dimensional, mesoscopic, and nanoscale materials and structures; Physics; Quantum dots; Specific materials
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/jp406344z

Using density functional theory calculations, we have examined the structural stability, electronic, magnetic, and optical properties of rectangular shaped quantum dots (QDs) of graphene (G), boron nitride (BN), and their hybrids. Different hybrid QDs have been considered by substituting a GQD (BNQD) with BN-pairs (carbon atoms) at different positions. Several parameters, like size, amount of substitution, and so forth, have been varied for all these QDs (GQDs, BNQDs, hybrid-QDs) to monitor the corresponding changes in their properties. Among the considered parameters, we find that substitution can act as a powerful tool to attain interesting properties with these QDs, for example, a broad range of absorption (∼2000 nm) in the near-infrared (NIR) region, spin-polarized HOMO–LUMO gaps without the application of any external-bias, and so forth, which are highly required in the preparation of opto-electronic and electronic/spintronic devices, among others. Explanations have been given in detail by varying different factors, like changing the position and amount of substitution, application of external electric field, and so forth, to ensure the reliability of our results.