Related papers: The Difficulty of Gate Control in Molecular Transi…
The minority-spin Fe/MgO interface states are at the Fermi level in density functional theory (DFT), but experimental evidence and GW calculations place them slightly higher in energy. This small shift can strongly influence tunneling…
Based on the non-equilibrium Green's function (NEGF) coupled with density function theory (DFT), namely, NEGF-DFT quantum transport theory, we propose an efficient formalism to calculate the transient current of molecular devices under a…
We demonstrate a new class of molecules for exceptional performance in molecular electronics and spintronics. Phenalenyl-based radicals are stable radicals whose electronic properties can be tuned readily by heteroatom substitution. We…
The electronic transport properties and switching mechanism of single photochromic diarylethene derivatives sandwiched between two gold surfaces with closed and open configurations are investigated by a fully self-consistent nonequilibrium…
Quantum transport through single molecules is very sensitive to the strength of the molecule-electrode contact. When a molecular junction weakly coupled to external electrodes, charging effects do play an important role (Coulomb blockade…
Low-dimensional materials such as layered semiconductors or carbon nanotubes (CNTs) have been attracting increasing attention in the last decades due to their inherent scaling properties, which become fundamental to sustain the scaling in…
We investigate the influence of electron--electron interactions on the density of states of a ballistic two--dimensional electron gas. The density of states is determined nonperturbatively by means of path integral techniques allowing for…
The electronic energy structures and magnetic properties of layered superconductors $R$Ni$_2$B$_2$C, $R$Fe$_4$Al$_8$ and FeSe are systematically studied, by using the density functional theory (DFT). The calculations allowed us to reveal a…
The electron transport properties of a four-terminal molecular device are computed within the framework of density functional theory and non-equilibrium Keldysh theory. The additional two terminals lead to new properties, including a…
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…
Memristive devices, whose resistance can be controlled by applying a voltage and further retained, are attractive as possible circuit elements for neuromorphic computing. This new type of devices poses a number of both technological and…
We study the consequences of negative differential electron mobility in insulated gate field effect transistors (FETS) using the field model. We show that, in contrast to the case of the monotonic velocity saturation model, the field…
Field-effect transistors (FETs) with single gates are adversely affected by short channel effects such as drain-induced barrier lowering (DIBL) and increases in the magnitude of sub-threshold swing as the channel length is reduced.…
The linear transport properties of a model molecular transistor with electron-electron and electron-phonon interactions were investigated analytically and numerically. The model takes into account phonon modulation of the electronic energy…
The influence of an intramolecular proton transfer reaction on the conductance of a molecular junction is investigated employing a generic model, which includes the effects of the electric field of the gate and leads electrodes and the…
Fermi-edge singularity changes in a dramatic way in a nonequilibrium system, acquiring features which reflect the structure of energy distribution. In particular, it splits into several components if the energy distribution exhibits…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
We investigate the electronic transport behavior of Fano-Anderson (FA) systems, consisting of a one-dimensional finite backbone chain and an attached side-group of varying length. The tight-binding model within the non-equilibrium Green's…
The success of a ferroelectric tunnel junction (FTJ) depends on the asymmetry of electron tunneling as given by the tunneling electroresistance (TER) effect. This characteristic is mainly assessed considering three transport mechanisms:…
This tutorial article presents a "bottom-up" view of electrical resistance starting from something really small, like a molecule, and then discussing the issues that arises as we move to bigger conductors. Remarkably, no serious quantum…