Related papers: Self-passivating edge reconstructions of graphene
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…
Chemical, mechanical, thermal and/or electronic properties of bulk or low-dimensional materials can be engineered by introducing structural defects to form novel functionalities. When using particles irradiation, these defects can be…
Properties of bulk and boundaries of materials can, in general, be quite different, both for topological and non-topological reasons. One of the simplest boundary problems to pose is the tight-binding problem of noninteracting electrons on…
Periodic structures with subwavelength features are instrumental in the versatile and effective control of electromagnetic waves from radio frequencies up to optics. In this paper, we theoretically evaluate the potential applications and…
We study the edge states in graphene in the presence of a magnetic field perpendicular to the plane of the lattice. Most of the works done so far discuss the edge states in either zigzag or armchair edge graphene considering an isotropic…
The cores of edge dislocations, edge dislocation dipoles and edge dislocation loops in planar graphene have been studied by means of periodized discrete elasticity models. To build these models, we have found a way to discretize linear…
We have investigated the lattice thermal transport across the asymmetric tilt grain boundary between armchair and zigzag graphene by nonequilibrium molecular dynamics (NEMD). We have observed significant temperature drop and ultra-low…
The energy spectrum and electronic density of states (DOS) of zigzag graphene nanoribbons with edges reconstructed with topological defects are investigated within the tight-binding method. In case of the Stone-Wales zz (57) edge the…
The current flow along the boundary of graphene stripes in a perpendicular magnetic field is studied theoretically by the nonequilibrium Green's function method. In the case of specular reflections at the boundary, the Hall resistance shows…
Graphene is attracting vast interest due to its superior electronic and mechanical properties. However, structure and electronic properties of its edge are often neglected, although they are important for nanoscale devices because the edge…
Graphene has received a great deal of attention and this has more recently extended to boron nitride sheets (BNS) with a similar structure. Both have hexagonal lattices and it is only the alternation of atoms in boron nitride, which changes…
Using density functional theory calculations, we have studied the edge-functionalization of armchair graphene nanoribbons (AGNRs) with pentagonal-hexagonal edge structures. While the AGNRs with pentagonal-hexagonal edge structures (labeled…
We present numerical studies of conduction in graphene nanoribbons with reconstructed edges based on the standard tight-binding model of the graphene and the extended Huckel model of the reconstructed defects. We performed atomic geometry…
While graphene is a semi-metal, recently synthesized hydrogenated graphene called graphane, turns out to be an insulator. We have probed the metal insulator Transition in graphene-graphane system within the framework of density functional…
We demonstrate the temperature-mediated and completely reversible process of desorption-readsorption of water on a few layers of epitaxial graphene on a 4H-SiC(0001) substrate. We show that under ambient conditions water forms solid…
Two-dimensional (2D) topological electronic insulators are known to give rise to gapless edge modes, which underlie low energy dynamics, including electrical and thermal transport. This has been thoroughly investigated in the context of…
Classical thermal transport theories that preserve rotational symmetry, predict strong anharmonic scattering of out-of-plane lattice vibrational modes called flexural phonons in flat suspended graphene sheets. Such strong scattering…
The electronic structure, bonding and magnetism in graphene containing vacancies are studied using density-functional methods. The single-vacancy graphene ground state is spin polarized and structurally flat. The unpolarized state is non…
Graphite, a model (semi)metal with trigonally warped bands, is investigated with magneto-absorption experiment and viewed as an electronic system in the vicinity of the Lifshitz transition. A characteristic pattern of up to twenty cyclotron…
The spatial distributions of the valence-electron density and the total energy reliefs for water (or methanol) migration on the free surface of graphene are obtained, by using the electron density functional and ab initio pseudopotential…