Related papers: Atomistic quantum transport modeling of metal-grap…

We introduce a new quantum transport formalism based on a map of a real 3-dimensional lead-conductor-lead system into an effective 1-dimensional system. The resulting effective 1D theory is an in principle exact formalism to calculate the…

We investigate spin effects in transport across fully interacting, finite size graphene armchair nanoribbons (ACNs) contacted to collinearly spin-polarized leads. In such systems, the presence of short ranged Coulomb interaction between…

The electron-transport properties of adatom-graphene system are investigated for different (random, correlated, and ordered) spatial configurations of adatoms over different types of high symmetry sites with various adsorption heights. K…

We have investigated electronic transport in graphene nanoribbon devices with additional bar-shaped extensions ("wings") at each side of the device. We find that the Coulomb-blockade dominated transport found in conventional ribbons is…

By means of a multi-scale first-principles approach, a description of the local electronic structure of two-dimensional and narrow phosphorene sheets with various types of modifications is presented. First, a rational argument based on the…

We theoretically study the electrical, thermal and thermoelectric transport properties of graphene nanoribbons under torsional deformations. The modelling follows a nonequilibrium Green's function approach in the ballistic transport regime,…

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…

We study spin-dependent electronic transport across ferromagnet/superconductor ballistic junctions modeled using tight-binding Hamiltonians with s, p and d orbitals and material-specific parameters. We show that by accurately modeling the…

We study electronic transport in graphene nanoribbons with rough edges. We first consider a model of weak disorder that corresponds to an armchair ribbon whose width randomly changes by a single unit cell size. We find that in this case,…

Graphene samples can have a very high carrier mobility if influences from the substrate and the environment are minimized. Embedding a graphene sheet into a heterostructure with hexagonal boron nitride (hBN) on both sides was shown to be a…

We calculate the local current density in pristine armchair graphene nanoribbons (AGNRs) with varying width, $N_\mathrm{C}$, employing a density-functional-theory-based ab initio transport formalism. We observe very pronounced current…

The effects of lattice distortion and chemical disorder on charge transport properties of two-terminal zigzag phosphorene nanoribbons (zPNRs), which shows resonant tunneling behavior under an electrical applied bias, are studied. Our…

Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold…

Using the tight-binding model and the generalized Green's function formalism, the effect of quantum interference on the electron transport through the benzene molecule in a semiconductor/benzene/semiconductor junction is numerically…

Bottom-up on-surface synthesized nanoporous graphenes (NPGs), realized as 2D arrays of laterally covalently bonded $\pi$-conjugated graphene nanoribbons (GNRs), are a family of carbon nanomaterials that are receiving increasing attention…

Graphene's isolation launched explorations of fundamental relativistic physics originating from the planar honeycomb lattice arrangement of the carbon atoms, and of potential technological applications in nanoscale electronics. Bottom-up…

We present a systematic study of the ballistic electron conductance through sp and 3d transition metal atoms attached to copper and palladium crystalline electrodes. We employ the 'ab initio' screened Korringa-Kohn-Rostoker Green's function…

The electron transport between two zigzag graphene nanoribbons (ZGNRs) connected by carbon atomic chains has been investigated by the nonequilibrium Green's function method combined with the density functional theory. The symmetry of the…

We report an electron transport study of lithographically fabricated graphene nanoribbons of various widths and lengths at different temperatures. At the charge neutrality point, a length-independent transport gap forms whose size is…

We study the effects of uniaxial strains on the transport properties of the graphene nanoribbons(GNRs) connected with two metallic leads in heterojunctions, using the transfer matrix method. Two typical GNRs with zigzag and armchair…