Related papers: Optical Properties of Graphene Nanoflakes: Shape M…
The effects of edge covalent functionalization on the structural, electronic and optical properties of elongated armchair graphene nanoflakes (AGNFs) are analyzed in detail for a wide range of terminations, within the ramework of…
With the help of the recently developed SIESTA-PEXSI method [J. Phys.: Condens. Matter \textbf{26}, 305503 (2014)], we perform Kohn-Sham density functional theory (DFT) calculations to study the stability and electronic structure of…
Due to the advantage of tunability via size, shape, doping and relatively low level of loss and high extent of spatial confinement, graphene quantum dots (GQDs) are emerging as an effective way to control light by molecular engineering. The…
We study electronic and optical properties of single layer phosphorene quantum dots with various shapes, sizes, and edge types (including disordered edges) subjected to an external electric field normal to the structure plane. Compared to…
Electronic properties of graphene quantum dots (GQDs) constitute a subject of intense scientific interest. Being smaller than 20 nm, GQDs contain confined excitons in all dimensions simultaneously. GQDs feature a non-zero band gap and…
We propose a distant-neighbor quantum-mechanical (DNQM) approach to study the linear and nonlinear optical properties of graphene nanoflakes (GNFs). In contrast to the widely used tight-binding description of the electronic states that…
The electronic properties of graphene nano-flakes (GNFs) with different edge passivation is investigated by using density functional theory. Passivation with F and H atoms are considered: C$_{N_c}$ X$_{N_x}$ (X=F or H). We studied GNFs with…
We study the electronic and magnetic properties of multilayer quantum dots (MQDs) of graphite in the nearest-neighbor approximation of tight-binding model. We calculate the electronic density of states and orbital susceptibility of the…
Graphene quantum dots (GQD's) have optical properties which are very different from those of an extended graphene sheet. In this Article we explore how the size, shape and edge--structure of a GQD affect its optical conductivity. Using…
The interaction between carbon nanostructures like quantum dots and radiation can generate different effects inside the nanomaterial, with the use of computational methods such effects can be predicted and optimize the material allowing a…
With recent advances in strain-engineering technology of graphene and 2D materials, graphene quantum dots (QDs) defined by the strain-induced pseudo-magnetic fields (PMFs) have been of interest, with the feasibility of tunable graphene…
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…
Despite the enormous interest in the properties of graphene and the potential of graphene nanostructures in electronic applications, the study of quantum confined states in atomically well-defined graphene nanostructures remains an…
Systematic tight-binding investigations of the electronic spectra (as a function of the magnetic field) are presented for trigonal graphene nanoflakes with reconstructed zigzag edges, where a succession of pentagons and heptagons, that is…
The electronic shell structure of triangular, hexagonal and round graphene quantum dots (flakes) near the Fermi level has been studied using a tight-binding method. The results show that close to the Fermi level the shell structure of a…
Recent works have shown how the electrical properties of graphene nanoribbons (GNRs) show a size-dependence in terms of resistivity, charge neutrality point (CNP) and band structure once their widths drop below approximately 50 nm. It has…
Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…
We investigate theoretically the magnetic levels and optical properties of zigzag- and armchair-edged hexagonal graphene quantum dots (GQDs) utilizing the tight-binding method. A new bound edge state at zero energy appears for the zigzag…
The long spin-diffusion length, spin-lifetimes and excellent optical absorption coefficient of graphene provide an excellent platform for building opto-electronic devices as well as spin-based logic in a nanometer regime. In this study, by…
We suggest a way of confining quasiparticles by an external potential in a small region of a graphene strip. Transversal electron motion plays a crucial role in this confinement. Properties of thus obtained graphene quantum dots are…