Related papers: Probing molecule-semiconductor interfaces through …
In semi-classical transport, it has become common practice over the past few decades to use ensemble Monte Carlo (EMC) methods for the simulation of transport in semiconductor devices. This method utilizes particles while still addressing…
The use of ensemble Monte Carlo (EMC) methods for the simulation of transport in semiconductor devices has become extensive over the past few decades. This method allows for simulation utilizing particles while addressing the full physics…
Electrical conduction through a two-terminal molecular device is studied using non-equilibrium Green's functions (NEGF) formalism. Such junction is made of a short linear wire which is connected to the metallic electrodes. Molecule itself…
We consider resonant transport through a molecular quantum dot coupled to a local vibration mode. Applying the non-equilibrium Green function technique in the polaron representation, we develop a non-perturbative scheme to calculate the…
We explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's…
The mathematical modeling and numerical simulation of semiconductor-electrolyte systems play important roles in the design of high-performance semiconductor-liquid junction solar cells. In this work, we propose a macroscopic mathematical…
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)…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a carbon nanowire which is connected to ferromagnetic electrodes. The molecule itself is…
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…
The continuous scaling of metal-oxide-semiconductor field-effect transistors (MOSFETs) has led to device geometries where charged carriers are increasingly confined to ever smaller channel cross sections. This development is associated with…
It is proposed two models describing transport and absorbtion processes that occur in nanoscale fragments of electrical circuits, pulled adsorbed molecules, atomic or molecular chains connecting electrodes. Discrete chain model of a…
We measure the low bias conductance of a series of substituted benzene diamine molecules while breaking a gold point contact in a solution of the molecules. Transport through these substituted benzenes is by means of nonresonant tunneling…
The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and…
The rational design of single molecule electrical components requires a deep and predictive understanding of structure-function relationships. Here we explore the relationship between chemical substituents and the conductance of…
The conductance of a molecular junction is commonly determined by either charge-transfer-doping, where alignment of the Fermi energy to the molecular levels is achieved, or tunnelling through the tails of molecular resonances within the…
An unusual electron transfer phenomenon has been identified from an n-type semiconductor to Schottky metal particles, the result of a unique metal semiconductor interface that results when the metal particles are grown from the…
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…
Redox molecular junctions are molecular conduction junctions that involve more than one oxidation state of the molecular bridge. This property is derived from the ability of the molecule to transiently localize transmitting electrons,…
Electronic transport in narrow gap semiconductors is characterized by spontaneous vertical transitions between carriers in the valence and conduction bands, a phenomenon also known as Zener tunneling. However, this effect is not captured by…
There are various quantum chemical approaches for an ab initio description of transfer integrals within the framework of Marcus theory in the context of electron transfer reactions. In our article we aim to calculate transfer integrals in…