Related papers: Image effects in transport at metal-molecule inter…
Ion mobility and ionic conductance in nanodevices are known to deviate from bulk behavior, a phenomenon often attributed to surface effects. We demonstrate that dielectric mismatch between the electrolyte and the surface can qualitatively…
We study the mobility of a charged colloidal particle in a constant homogeneous electric field by means of computer simulations. The simulation method combines a lattice Boltzmann scheme for the fluid with standard Langevin dynamics for the…
The electric field control of functional properties is a crucial goal in oxide-based electronics. Non-volatile switching between different resistivity or magnetic states in an oxide channel can be achieved through charge accumulation or…
Organo-metallic molecular structures where a single metallic atom is embedded in the organic backbone are ideal systems to study the effect of strong correlations on their electronic structure. In this work we calculate the electronic and…
In this manuscript, recent theoretical investigations by the authors in the area of oxide multilayers are briefly reviewed. The calculations were carried out using model Hamiltonians and a variety of non-perturbative techniques. Moreover,…
Carbon nanotube networks are one of the candidate materials to function as malleable, transparent, conducting films, with the technologically promising application of being used as flexible electronic displays. Nanotubes disorderly…
Charges in conjugated polymer materials have a strong impact on the photophysics and their interaction with the primary excited state species has to be taken into account in understanding device properties. Here, we employ single-molecule…
Hybrid nanostructures from metal nanoparticles equipped with conducting polymer shells are of great interest for use as functional materials in sensing and optoelectronics, as well as for ink-deposited conductors. Here, we investigate the…
The influence of solubilizing substitutional groups on the electronic and optical properties of functionalized pentacene molecules and crystals have been investigated. Density functional theory is used to calculate the electronic and…
In this work, we will present a physical model and measurements of the transport of small charge packets in the bulk of thick high resistivity CCD before being collected by the pixel potential wells. A new technique to measure the lateral…
The interaction between electronic and vibrational degrees of freedom is an important mechanism in nonequilibrium charge transport through molecular nanojunctions. While adiabatic polaron-type coupling has been studied in great detail, new…
In this paper we study theoretically the process of electron capture between one-optical-electron atoms (e.g. hydrogenlike or alkali atoms) and ions at low-to-medium impact velocities ($v/v_e \approx 1$) working on a modification of an…
In the classical model of atomic polarizability, atomic charges are displaced by an applied electric field, assuming the electron cloud remains spherically symmetric but with its center shifted from the nucleus, thereby inducing an electric…
The renormalization method is applied to investigate the electron transmission properties of a circuit containing a benzene molecule, in which one of the carbon atoms has been modified so as to simulate displacement in position or…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
We describe a photogating effect in mono- and few-layer MoS2, which allows the control of the charge carrier density by almost two orders of magnitude without electrical contacts. Our Raman studies are consistent with physisorbed…
We present a technique to calculate the transport properties through one-dimensional models of molecular wires. The calculations include inelastic electron scattering due to electron-lattice interaction. The coupling between the electron…
Accurate modeling of charge transport and both thermal and luminescent radiation is crucial to the understanding and design of radiative thermal energy converters. Charge carrier dynamics in semiconductors are well-described by the…
A novel approach is presented to efficiently include transport effects in thin active material coating layers of all-solid-state batteries using a dimensionally reduced formulation embedded into a three-dimensionally resolved coupled…
We apply dynamical mean field theory to study a prototypical model that describes charge ordering in the presence of both electron-lattice interactions and intersite electrostatic repulsion between electrons. We calculate the optical and…