Related papers: Charge transfer in molecular conductors -- oxidati…
Charge migration is a ubiquitous phenomenon with profound implications throughout many areas of chemistry, physics, biology and materials science. The long-term vision of designing functional materials with tailored molecular scale…
Charge transfer is a fundamental process that underlies a multitude of phenomena in chemistry and biology. Recent advances in observing and manipulating charge and heat transport at the nanoscale, and recently developed techniques for…
In many organic molecules the strong coupling of excess charges to vibrational modes leads to the formation of polarons, i.e., a localized state of a charge carrier and a molecular deformation. Incoherent hopping of polarons along the…
We derive a master equation for the electron transport through molecular wires in the limit of strong Coulomb repulsion. This approach is applied to two typical situations: First, we study transport through an open conduction channel for…
At interfaces between conventional materials, band bending and alignment are classically controlled by differences in electrochemical potential. Applying this concept to oxides in which interfaces can be polar and cations may adopt a mixed…
The charge transport mechanism in amorphous oxide semiconductors (AOS) is a matter of controversial debates. Most theoretical studies so far neglected the percolation nature of the phenomenon. In this article, a recipe for theoretical…
Recent experiments by Venkatamaran {\em et al.} [Nature (London) {\bf 442}, 904 (2006)] on a series of molecular wires with varying chemical compositions, revealed a linear dependence of the conductance on $\mathrm{cos}^2\theta$, where…
Understanding how the mechanism of charge transport through molecular tunnel junctions depends on temperature is crucial to control electronic function in molecular electronic devices. With just a few systems investigated as a function of…
We apply a first-principles computational approach to study a light-sensitive molecular switch. The molecule that comprises the switch can convert between a trans and a cis configuration upon photo-excitation. We find that the conductance…
Light-induced charge transmission through a molecular junction (molecular diode) is studied in the framework of a HOMO-LUMO model and in using a kinetic description. Expressions are presented for the sequential (hopping) and direct…
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…
We study charge transfer between donor-acceptor molecules subject to a mirror symmetry constraint in the presence of a dissipative environment. The symmetry requirement leads to the breakdown of the standard single reaction coordinate…
We have examined the electrical transport in disordered molecular solids. It has been found that mobility is a function of electric field and temperature due to hopping conduction. Several theoretical models for charge transport in…
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…
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…
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…
We present a method for incorporating image-charge effects into the description of charge transport through molecular devices. A simple model allows us to calculate the adjustment of the transport levels, due to the polarization of the…
To gain insight into the mechanism of charge-ordering transitions, which conventionally are pictured as a disproportionation of an ion M as 2M$^{n+}$ $\rightarrow$ M$^{(n+1)+}$ + M$^{(n-1)+}$, we (1) review and reconsider the charge state…
The fate of electric dipoles inside a Fermi sea is an old issue, yet poorly-explored. Sr$_{1-x}$Ca$_x$TiO$_{3}$ hosts a robust but dilute ferroelectricity in a narrow ($0.002<x<0.02$) window of substitution. This insulator becomes metallic…
General properties of the transport of charge carriers (electrons and holes) in disordered organic materials are discussed. It was demonstrated that the dominant part of the total energetic disorder in organic material is usually provided…