Related papers: Transmission eigenvalue distributions in highly-co…
Spin and charge transport through a quantum dot coupled to external nonmagnetic leads is analyzed theoretically in terms of the non-equilibrium Green function formalism based on the equation of motion method. The dot is assumed to be…
In this work we theoretically study steady state thermoelectric transport through a single-molecule junction with a long chain-like bridge. Electron transmission through the system is computed using a tight-binding model for the bridge. We…
To develop next-generation electronics and high efficiency energy-harvesting devices, it is crucial to understand how charge and heat are transported at the nanoscale. Metallic atomic-size contacts are ideal systems to probe the quantum…
Electron transmission through molecules and molecular interfaces has been a subject of intensive research due to recent interest in electron transfer phenomena underlying the operation of the scanning tunneling microscope (STM) on one hand,…
A high performance triple-heterojunction (3HJ) design has been previously proposed for tunneling FETs (TFETs). Compared with single heterojunction (HJ) TFETs, the 3HJ TFETs have both shorter tunneling distance and two transmission…
We investigate the effect on molecular transport due to the different structural aspects of metal-molecule interfaces. The example system chosen is the prototypical molecular device formed by sandwiching the phenyl dithiolate molecule (PDT)…
Vibronic effects in resonant electron transport through single-molecule junctions are analyzed. The study is based on generic models for molecular junctions, which include electronic states on the molecular bridge that are vibrationally…
We study the interplay of intrinsic-electronic and environmental factors on long-range charge transport across molecular chains with up to $N\sim 80$ monomers. We describe the molecular electronic structure of the chain with a tight-binding…
Electronic conductance through a single molecule is sensitive towards its structural orientation between two electrodes, owing to the distribution of molecular orbitals and their coupling to the electrode levels, that are governed by…
Quantum transport properties through some multilevel quantum dots sandwiched between two metallic contacts are investigated by the use of Green's function technique. Here we do parametric calculations, based on the tight-binding model, to…
We predict a new electron pair-tunneling (PT) resonance in non-linear transport through quantum dots with positive charging energies exceeding the broadening due to thermal and quantum fluctuations. The PT resonance shows up in the…
In this paper we analyze transport through a double dot system connected to two external leads. Imagining each dot possessing a single active level, we model the system through a generalization of the Anderson model. We argue that this…
We report a detailed theoretical study of the bonding and conduction properties of an hydrogen molecule joining either platinum or palladium electrodes. We show that an atomic arrangement where the molecule is placed perpendicular to the…
We analyze the effect of a gate on the conductance of molecules by separately evaluating the gate-induced polarization and the potential shift of the molecule relative to the leads. The calculations use ab initio density functional theory…
We report a numerical study of transport properties of a quantum dot with superconducting leads. We introduce a general phenomenological model of quantum dot transport, in which electron tunnel rates are computed within the Fermi's Golden…
We combine machine learning (ML)-based neuroevolution potentials (NEP) with anharmonic lattice dynamics and the Boltzmann transport equation (ALD-BTE) to achieve a quantitative and mode-resolved description of thermal transport in…
We present the results of a numerical investigation of charged-particle transport across a synthesized magnetic configuration composed of a constant homogeneous background field and a multiscale perturbation component simulating an effect…
Multichannel quantum defect theory (MQDT) provides a powerful toolkit for describing and understanding collisions of cold alkali atoms. Various MQDT approximations differ primarily in how they characterize the so-called short-ranged…
We study charge transport driven by deformations in molecular rings and chains. Level crossings and the associated Longuet-Higgins phase play a central role in this theory. In molecular rings a vanishing cycle of shears pinching a gap…
We develop a new three-dimensional multiparticle Monte Carlo ({\it 3DmpMC}) approach in order to study the hopping charge transport in disordered organic molecular media. The approach is applied here to study the charge transport across an…