Related papers: Charge Transport in C$_{60}$-based Single-Molecule…
We present a detailed numerical study of the electronic properties of single-layer graphene with resonant ("hydrogen") impurities and vacancies within a framework of noninteracting tight-binding model on a honeycomb lattice. The algorithms…
We have investigated the electronic properties of a C_60 molecule in between carbon nanotube leads. This problem has been tackled within a quantum chemical treatment utilizing a density functional theory-based LCAO approach combined with…
Atomically precise graphene nanoribbons (GNRs) have emerged as promising candidates for nanoelectronic applications due to their widely tunable energy band gaps resulting from lateral quantum confinement and edge effects. Here we report on…
We show that when a molecular junction is under an external bias, its properties can not be uniquely determined by the total electron density in the same manner as the density functional theory (DFT) for ground state (GS) properties. In…
Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…
Motivated by recent advances in fabricating graphene nanostructures, we find that an electron can be trapped in Z-shaped graphene nanoconstriction with zigzag edges. The central section of the constriction operates as a single-level quantum…
In all theoretical treatments of electron transport through single molecules between two metal electrodes, a clear distinction has to be made between a coherent transport regime with a strong coupling throughout the junction and a Coulomb…
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…
By carrying out density functional theory (DFT) analysis within the Keldysh non-equilibrium Green's function (NEGF) framework, we investigate the quantum transport properties of Au-C60-Au molecular junctions from the first principles. We…
We numerically investigate the electronic transport properties between two mesoscopic graphene disks with a twist by employing the density functional theory coupled with non-equilibrium Green's function technique. By attaching two graphene…
A surface-adsorbed molecule is contacted with the tip of a scanning tunneling microscope (STM) at a pre-defined atom. On tip retraction, the molecule is peeled off the surface. During this experiment, a two-dimensional differential…
The electronic states of an electrostatically confined cylindrical graphene quantum dot and the electric transport through this device are studied theoretically within the continuum Dirac-equation approximation and compared with numerical…
For defining the conductance of single molecule junctions with a redox functionality in an electrochemical cell, two conceptually different electron transport mechanisms, namely coherent tunnelling and vibrationally induced hopping compete…
The present paper gives an elaborate theoretical description of a new molecular charge transport mechanism applying to a single molecule trapped between two macroscopic electrodes in a solid state device. It is shown by a Hubbard type model…
We present electronic transport measurements through short and narrow (30x30 nm) single layer graphene constrictions on a hexagonal boron nitride substrate. While the general observation of Coulomb-blockade is compatible with earlier work,…
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…
We present the first in a series of microscopic studies of electrical transport through individual molecules with metallic contacts. We view the molecules as ``heterostructures'' composed of chemically well-defined atomic groups, and…
Van der Waals heterostructures display a rich variety of unique electronic properties. To identify novel transport mechanisms, nonlocal measurements have been widely used, wherein a voltage is measured at contacts placed far away from the…
Electronic transport in a graphene-based ferromagnetic/normal/ferromagnetic junction is investigated by means of Landauer-B\"{u}ttiker formulism and the nonequilibrium Green's function technique. For the zigzag edge case, the results show…
We study conductance across a twisted bilayer graphene coupled to single-layer graphene leads in two setups: a flake of graphene on top of an infinite graphene ribbon and two overlapping semi-infinite graphene ribbons. We find conductance…