相关论文: Hydrogenated grain boundaries in graphene

We present quantum-based simulations of single grain boundary reflectivity of electrons in metals, Cu and Ag. We examine twin and non-twin grain boundaries using non-equilibrium Green's function and first principles methods. We also…

Based on first principles calculation, the electronic properties of graphene on metal (Ti, Ca, Ni, Mn, Co, Fe, Cr, K) modified SiO2 substrate have been studied. The results of binding energies supported graphene indicate that the metal…

We have revealed the decisive role of grain-boundary-induced strain fields in electron scattering in polycrystalline graphene. To this end, we have formulated the model based on Boltzmann transport theory which properly takes into account…

The advent of graphene has renewed the interest in other 2D carbon-based materials. Bhattacharya and Jana have proposed a new carbon allotrope, composed of different polygonal carbon rings containing 4, 5, 6, and 10 atoms, named…

The discovery of fullerenes has stimulated extensive exploration of the resulting behavior of adsorbed films. Our study addresses the planar substrates graphene-fluoride (GF) and graphane (GH) in comparison to graphene. We present initial…

Cohesive laws are stress-strain curves used in finite element calculations to describe the debonding of interfaces such as grain boundaries. It would be convenient to describe grain boundary cohesive laws as a function of the parameters…

Using ab initio calculations, we study the electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene. Those defects are found to share similar low-energy electronic features, since they both remove a pz…

We propose a new class of semiconducting graphene-based nanostructures: hydrogenated graphene nanoripples (HGNRs), based on continuum-mechanics analysis and first principles calculations. They are formed via a two-step combinatorial…

We investigate electronic transport in lithographically patterned graphene ribbon structures where the lateral confinement of charge carriers creates an energy gap near the charge neutrality point. Individual graphene layers are contacted…

The inhomogenous real-space electronic structure of gapless and gapped disordered bilayer graphene is calculated in the presence of quenched charge impurities. For gapped bilayer graphene we find that for current experimental conditions the…

Materials containing a high proportion of grain boundaries offer significant potential for the development of radiation-resistent structural materials. However, a proper understanding of the connection between the radiation-induced…

The electronic properties of a material depend on the spatial freedom of the electron wavefunction. A well-known example is graphite, which is a conventional gapless semiconductor, while a single layer of it, graphene, exhibits extremely…

The structure stability and electronic properties of edge carboxylated hexagonal and triangular graphene quantum dots are investigated by using density functional theory. The calculated binding energies show that the hexagonal clusters with…

We have performed an ab initio investigation of the energetic stability, and the electronic properties of transition metals (TMs = Mn, Fe, Co, and Ru) adsorbed on graphene upon the presence of grain boundaries (GBs). Our results reveal an…

Impurities are unavoidable during the preparation of graphene samples and play an important role in graphene's electronic properties when they are adsorbed on graphene surface. In this work, we study the electronic structures and transport…

We theoretically and experimentally investigate the optical absorption properties of heterostructures composed of graphene films and truncated photonic crystals (PCs) in the visible range. The experimental results show that the absorption…

The electronic and optical properties of mono, di, tri, and tetravacancies in graphene are studied in comparison to each other, using density functional theory. In addition, oxidized monovacancies are considered for different oxygen…

Graphene has generated a lot of research interest due to its special properties, which include a hydrodynamic regime. It is not yet clear however which boundary condition such a hydrodynamic current flow satisfies. The aim of this paper is…

We study grain boundaries between striped phases in the prototypical Swift-Hohenberg equation. We propose an analytical and numerical far-field-core decomposition that allows us to study existence and bifurcations of grain boundaries…

We investigate and discuss how hydrogen behaves at the edges of a graphite sheet, in particular the armchair edge. Our density functional theory-based calculations results show that, in contrast to the zigzag edge [cf., e-J. Surf. Sci.…