Related papers: Impact of edge shape on the functionalities of gra…
We consider plane junctions with graphene electrodes, which are formed by a single-level system ("molecule") placed between the edges of two single-layer graphene half planes. We calculate the edge Green functions of the electrodes and the…
Spin orbit coupling changes graphene, in principle, into a two-dimensional topological insulator, also known as quantum spin Hall insulator. One of the expected consequences is the existence of spin-filtered edge states that carry…
Graphene nanoribbons are the counterpart of carbon nanotubes in graphene-based nanoelectronics. We investigate the electronic properties of chemically modified ribbons by means of density functional theory. We observe that chemical…
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…
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…
Basing on the molecular theory of graphene, the influence of the chemical modification of edge atoms of a graphene sheet is studied in terms of mechanochemical reactions. The mechanical behavior of graphene is shown to be not only highly…
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…
By first principle calculations, a dual spin filter effect under finite bias voltages is demonstrated in an antiferromagnetic junction of symmetric zigzag graphene nanoribbon (ZGNR). Unlike conventional spin filter devices using half…
The electronic properties of graphene are influenced by both geometric confinement and strain. We study the electronic structure of in-plane bent graphene nanoribbons, systems where confinement and strain are combined. To understand its…
Graphene properties can be manipulated by a periodic potential. Based on the tight-binding model, we study graphene under a one-dimensional (1D) modulated magnetic field which contains both a uniform and a staggered component. New chiral…
In this work, we explore the strain and curvature effects on the electronic properties of a curved graphene structure, called the graphene wormhole. The electron dynamics is described by a massless Dirac fermion containing…
Edge effect is one of the detrimental factors preventing superlubricity in laminar solid lubricants. Separating the friction contribution from the edge atom and inner atom is of paramount importance for rational design of ultralow friction…
First principles calculations are used to establish that the electronic structure of graphene ribbons with zig-zag edges is unstable with respect to magnetic polarisation of the edge states. The magnetic interaction between edge states is…
This article reviews the basic theoretical aspects of graphene, a one atom thick allotrope of carbon, with unusual two-dimensional Dirac-like electronic excitations. The Dirac electrons can be controlled by application of external electric…
We investigate quantum transport properties of triangular graphene flakes with zigzag edges by using first principles calculations. Triangular graphene flakes have large magnetic moments which vary with the number of hydrogen atoms…
In this paper, we apply the first-principle theory to explore how the electronic structures of armchair graphene nanoribbons (AGNRs) are affected by chemical modifications. The edge addends include H, F, N, NH$_{2}$, and NO$_{2}$. Our…
We present a theoretical study on narrow armchair graphene nanoribbons (AGNRs) with hydroxyl functionalized edges. Although this kind of passivation strongly affects the structure of the ribbon, a high degree of edge functionalization…
Using the tight-binding approximation and the nonequilibrium Green's function approach, we investigate the coherent spin-dependent transport in planar magnetic junctions consisting of two ferromagnetic (FM) electrodes separated by a…
The impact of the edges and presence of dopants to the work function (WF) of graphene nanoribbons (GNR) and nanoflakes was studied by an ab initio approach. The strong dependence of the WF upon the GNR structure was found and a promising…
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…