Related papers: Electron Transport in Molecular Junctions with Gra…
We present atomistic calculations of quantum coherent electron transport through fulleropyrrolidine terminated molecules bridging a graphene nanogap. We predict that three difficult problems in molecular electronics with single molecules…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
Observations of electron-hole asymmetry in transport through graphene devices at high magnetic field challenge prevalent models of the graphene quantum Hall effect. Here, we study this asymmetry both in conventional magnetotransport and in…
Using first-principles calculations based on density functional theory and non-equilibrium Green's functions, we characterized the effect of surface termination on the electronic transport properties of nanoscale Cu slabs. With ideal, clean…
The electronic transport properties of monolayer graphene have been studied before and after the deposition of a dilute coating of tungsten adatoms on the surface. For coverages up to 2.5\% of a monolayer, we find tungsten adatoms…
We investigate the conductance of normal-conductor/graphene/normal-conductor (NGN) junctions for arbitrary on-site potentials in the normal and graphitic parts of the system. We find that a ballistic NGN junction can display insulating…
The two-dimensional nature of graphene makes it an ideal platform to explore proximity-induced unconventional planar superconductivity and the possibility of topological superconductivity. Using Green's functions techniques, we study the…
An integrated piecewise thermal equilibrium approach based on the first-principles calculation method has been developed to calculate bias dependent electronic structures and current- and differential conductance-voltage characteristics of…
Characterization of the structural and electron transport properties of single chiral molecules provides critical insights into the interplay between their electronic structure and electrochemical environments, providing broader…
The tunneling transport theory developed in Phys. Rev. B {\bf 76}, 115102 (2007) is applied to molecular devices made of alkyl chains linked to gold electrodes via amine groups. Using the analytic expression of the tunneling conductance…
Electrons in graphene follow unconventional trajectories at PN junctions, driven by their pseudospintronic degree of freedom. Significant is the prominent angular dependence of transmission, capturing the chiral nature of the electrons and…
Vibrationally inelastic electron transport through a flexible molecular junction is investigated. The study is based on a mechanistic model for a biphenyl molecule between two metal electrodes. Employing methods from electron-molecule…
The interplay between the electron transport in metal/ferroelectric/metal junctions with ultrathin ferroelectric barriers and the polarization state of a barrier is investigated. Using a model which takes into account screening of…
We do parametric calculations to elucidate multi-terminal electron transport properties through a molecular system where a single phenalenyl molecule is attached to semi-infinite one-dimensional metallic leads. A formalism based on the…
The linear conductance of a molecular conductor oscillating between two metallic leads is investigated numerically both for Hubbard interacting and noninteracting electrons. The molecule-leads tunneling barriers depend on the molecule…
Transport measurements have revealed several exotic electronic properties of graphene. The possibility to influence the electronic structure and hence control the conductivity by adsorption or doping with adatoms is crucial in view of…
Tunneling of quasiparticles between two nearly-aligned graphene sheets produces resonant current-voltage characteristics because of the quasi-exact conservation of in-plane momentum. We claim that, in this regime, vertical transport in…
Molecular dynamics simulation is utilized to investigate the ionic transport of NaCl in solution through a graphene nanopore under an applied electric field. Results show the formation of concentration polarization layers in the vicinity of…
We carry out a layer-by-layer investigation to understand electron transport across metal-insulator-metal junctions. Interfacial structures of junctions were studied and characterized using first-principles density functional theory within…
We investigate the quantum tunneling of electrons in an AA-stacked bilayer graphene (BLG) $n$-$p$ junction and $n$-$p$-$n$ junction. We show that Klein tunneling of an electron can occur in this system. The quasiparticles are not only…