Related papers: Image effects in transport at metal-molecule inter…
Aging and stability of gaseous ionization detectors are intricately related to charging up, accumulation of space charge and formation of discharges. All these phenomena, in their turn, depend on the dynamics of charged particles within the…
Photon-photon interactions mediated by an atomic gas can effect efficient polarization exchanges between two beams, leaving the medium exactly in its initial state. In, e.g., hydrogen, the distance required for macroscopic exchange is of…
Investigation of the inherent field-driven charge transport behaviour of 3D lead halide perovskites has largely remained a challenging task, owing primarily to undesirable ionic migration effects near room temperature. In addition, the…
Battery electrode surfaces are generally coated with electronically insulating solid films of thickness 1-50 nm. Both electrons and Li+ can move at the electrode-surface film interface in response to the voltage, which adds complexity to…
In this work, we develop an extended uniform potential (UP) model for a membrane nanopore by including two different charging mechanisms of the pore walls, namely by electronic charge and by chemical charge. These two charging mechanisms…
In this paper, we study a model for the transport of an external component, e.g., a surfactant, in variably saturated porous media. We discretize the model in time and space by combining a backward Euler method with the linear Galerkin…
We study the metal-insulator transition in a very general two-channel transport model, where charge carriers are coupled to a correlated background medium. The fluctuations of the background were described as bosonic excitations, having the…
Here, we study the effects of stochastic nuclear motions on the electron transport in doped polymer fibers assuming the conducting state of the material. We treat conducting polymers as granular metals and apply the quantum theory of…
Modelling the ionic transport in battery cells requires precise parametrization of the involved electrolytes. For carbonate-based electrolytes, however, the evaluation of their parameters suffers from interphase effects between the bulk…
We calculate electron transport through molecular monolayers of saturated alkanes with point defects from first principles. Single defects (incorporated Au ions, kinks, dangling bonds) produce deep localized levels in the gap between…
We present a scheme for calculating coherent electron transport in atomic-scale contacts. The method combines a formally exact Green's function formalism with a mean-field description of the electronic structure based on the Kohn-Sham…
The high field charge injection and transport properties in reinforced silicone dielectrics were investigated by measuring the time-dependent space charge distribution and the current under dc conditions up to the breakdown field, and were…
Employing flux-grown single crystal WSe$_2$, we report charge carrier scattering behaviors measured in $h$-BN encapsulated monolayer field effect transistors. We perform quantum transport measurements across various hole densities and…
We present a graphene photodetector coupled to a layer of aggregated organic semiconductor. A graphene phototransistor is covered with a thin film of merocyanine molecules. The aggregation of the molecular layer can be controlled by the…
We investigate the electrical transport through a system of benzene coupled to metal electrodes by electron tunneling. Using electronic structure calculations, a semi--quantitative model for the pi-electrons of the benzene is derived that…
The soft character of organic materials leads to strong coupling between molecular nuclear and electronic dynamics. This coupling opens the way to control charge transport in organic electronic devices by inducing molecular vibrational…
Polyamide membranes, such as nanofiltration (NF) and reverse osmosis (RO) membranes, are widely used for water desalination and purification. However, the mechanisms of solute transport and solute rejection due to charge interactions remain…
One important development in interaction potential models, or atomistic force fields, for molecular simulation is the inclusion of explicit polarisation, which represents the induction effects of charged or polar molecules on polarisable…
We report a full self-consistent ab initio calculation of the conductance of a diarylethene-based molecular switch with two graphene electrodes. Our result show the contributions of the resonant states of the molecule, of the electrode…
A method for study of charge-transfer interactions between solute molecules and solvent based on the comparison of the ratios of spectral shifts of different electronic transitions in solute molecules in chemically inert solvent is…