Related papers: Quantum transport through single phenalenyl molecu…
This tutorial outlines the basic theoretical concepts and tools which underpin the fundamentals of phase-coherent electron transport through single molecules. The key quantity of interest is the transmission coefficient T(E), which yields…
We investigate transmission properties of triple barrier parabolic double quantum well structure using the non-equilibrium Green's function method. In particular, we examine the effect of system parameters on transmission coefficient. The…
We describe a first-principles method for calculating electronic structure, vibrational modes and frequencies, electron-phonon couplings, and inelastic electron transport properties of an atomic-scale device bridging two metallic contacts…
We study the electron transport through the quantum dot coupled to the normal metal and BCS-like superconductor (N - QD - S) in the presence of the Kondo effect and Andreev scattering. The system is described by the single impurity Anderson…
The transport and fluctuation properties of organic molecules ordered parallel between two Au contact leads are investigated by the method of surface Green function. From first-principles simulation the relevant hopping parameters are…
We study contact effects on electron transport across a molecular wire sandwiched between two semi-infinite (carbon) nanotube leads as a model for nanoelectrodes. Employing the Landauer scattering matrix approach we find that the…
Molecular linkers have emerged as an effective strategy to improve electronic transport properties on solution-processed layered materials via defect functionalization. However, a detailed discussion on the microscopic mechanisms behind the…
We use a tight-binding Hamiltonian and Green functions methods to calculate the quantum transmission through single-wall fullerenes and bilayered and trilayered onions of icosahedral symmetry attached to metallic leads. The electronic…
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…
We study electron transport in composite ferroelectrics --- materials consisting of metallic grains embedded in a ferroelectric matrix. Due to its complex tunable morphology the thermodynamic properties of these materials can be essentially…
This work performs a numerical study of electron transport through the fundamental logic gate in valleytronics - a valley valve consisting of two or increasing number of valley filters. Various typical effects on the transport are…
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…
Electronegativity is shown to control charge transfer, energy level alignments, and electron currents in single molecule tunnel junctions, all of which are governed by correlations contained within the density matrix. This is demonstrated…
Electron transport through a double quantum dot system is studied with taking into account electron-phonon interaction. The Keldysh nonequilibrium Green function formalism is used to compute the current and transmission coefficient of the…
We investigate multi-terminal quantum transport through single monocyclic aromatic annulene molecules, and their derivatives, using the nonequilibrium Green function approach in the self-consistent Hartree-Fock approximation. A new device…
We consider electrical transport through molecules with Heisenberg-coupled spins arranged in a ring structure in the presence of an easy-axis anisotropy. The molecules are coupled to two metallic leads and a gate. In the charged state of…
We present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green's function based transport calculations and molecular dynamics (MD), we obtain a temperature dependent…
Transport properties of 2D materials especially close to their boundary has received much attention after the successful fabrication of graphene and other fascinating materials afterwards. While most previous work is devoted to the…
One promising route toward encoding information is to utilize the two stable electronic states of a spin crossover molecule. However, while this property is clearly manifested in transport across single molecule junctions, evidence linking…
Here, we present theoretical analysis of electron transport in polyaniline based (PANi) nanofibers assuming the metalic state of the material. To build up this theory we treat conducting polymers as a special kind of granular metals, and we…