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Vibrational properties of graphene nanoribbons are examined with density functional based tight-binding method and non-resonant bond polarization theory. We show that the recently discovered reconstructed zigzag edge can be identified from…
Density functional theory calculations are used to investigate the electronic structures of localized states at reconstructed armchair graphene edges. We consider graphene nanoribbons with two different edge types and obtain the energy band…
Quantum confinement and interference often generate exotic properties in nanostructures. One recent highlight is the experimental indication of a magnetic phase transition in zigzag-edged graphene nanoribbons at the critical ribbon width of…
We develop a microscopic theory of a strong electromagnetic field interaction with gated bilayer graphene. Quantum kinetic equations for density matrix are obtained using a tight binding approach within second quantized Hamiltonian in an…
The distribution of net electric charge in graphene is investigated, using both a constitutive atomic charge-dipole interaction model and an approximate analytical solution to Laplace's equation. We demonstrate a strong size dependence of…
Atomic and electronic structures of phosphorene nanoribbons are studied within density functional theory. These novel materials present different physical phenomena expected in two very different physical systems: one dimensional metallic…
The inter-band optical absorption in graphene characterized by its fine-structure constant has a universal value of 2.3\% independent of the material parameters. However, for several graphene-based photonic applications, enhanced optical…
We show that opacity of a clean multilayer graphene flake depends on the helicity of the circular polarized electromagnetic radiation. The effect can be understood in terms of the pseudospin selection rules for the interband optical…
We study theoretically the coherent electron focusing in graphene nanoribbons. Using semiclassical and numerical tight binding calculations we show that perfect armchair edges give rise to equidistant peaks in the focusing spectrum. In the…
We investigate the absorption properties of graphene-based anisotropic metamaterial structures where the metamaterial layer possesses an electromagnetic response corresponding to a near-zero permittivity. We find that through analytical and…
We have performed a first-principles study on the deformation effect of the electronic structures of graphite nanoribbon arrays with zigzag edges on both sides, and the edge atoms are terminated with hydrogen atoms. A uniaxial strain is…
Both experimental and theoretical studies of the magnetic properties of micrographite and nanographite indicate a crucial role of the partial oxidation of graphitic zigzag edges in ferromagnetism. In contrast to total and partial…
The alkali-adsorbed graphene nanoribbons exhibit the feature-rich electronic and magnetic properties. From the first-principles calculations, there are only few adatom-dominated conduction bands, and the other conduction and valence bands…
Graphene nanoribbon folds with single and double closed edges are studied using density functional theory methods. Van der Waals dispersive interactions are included via semi-empirical pairwise optimized potential. The geometrical phases of…
The optical and plasmonic properties of metal-dielectric nanoeggs were investigated in this study. Frequency dependencies of polarizability, absorption and scattering cross-sections, and radiation efficiency were determined. Expressions…
Herein, we investigate the structural, electronic and mechanical properties of zigzag graphene nanoribbons upon the presence of stress applying Density Functional Theory within the GGA-PBE approximation. The uniaxial stress is applied along…
We investigate spin transport in diffusive graphene nanoribbons with both clean and rough zigzag edges, and long-range potential fluctuations. The long-range fields along the ribbon edges cause the local doping to come close to the charge…
We develop an analytical model to describe sub-bandgap optical absorption in two-dimensional semiconducting transition metal dichalcogenide (s-TMD) nanoflakes. The material system represents an array of few-layer molybdenum disulfide…
We analyze, with Density Functional Theory (DFT) calculations, the adsorption energies of Li$_2$O$_2$, Na$_2$O$_2$ and NaO$_2$ on clean and oxygen passivated TiC (111) surfaces. We show, that after deposition of two molecular layers of…
The electromagnetic interaction between Ag nanoparticles on the top of the Si substrate and the incident light has been studied by numerical simulations. It is found that the presence of a dielectric layer with different thickness leads to…