Related papers: Electrochemical Cells with Intermediate Capacitor …
The use of floating bipolar electrodes in copper electro-winning cells represents an emerging technology that promises economic and operational impacts. This article presents a computational tool designed for the simulation and analysis of…
A kinetic model of the electron transfer at the electrode / electrolyte solution interface is developed, implemented in a Monte Carlo framework, and applied to simulate this process in idealised systems consisting of the primitive model of…
It is understood that molecular conjugation plays an important role in charge transport through single-molecule junctions. Here, we investigate electron transport through an anthraquinone based single-molecule three-terminal device. With…
Next-generation implantable computational devices require long-term stable electronic components capable of operating in, and interacting with, electrolytic surroundings without being damaged. Organic electrochemical transistors (OECTs)…
We report an investigation of electron conduction in oligophenyl based double barrier molecular device. We have carried out analytical calculations and numerical simulations on isolated molecules, consisting of aromatic "pi" conjugated…
Organic electrochemical transistors are extensively studied for applications ranging from bioelectronics to analog and neuromorphic computing. Despite significant advances, the fundamental interactions between the polymer semiconductor…
We give a detailed discussion of the Quantum Interference Effect Transistor (QuIET), a proposed device which exploits interference between electron paths through aromatic molecules to modulate current flow. In the off state, perfect…
A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…
We analyze the effect of a gate on the conductance of molecules by separately evaluating the gate-induced polarization and the potential shift of the molecule relative to the leads. The calculations use ab initio density functional theory…
Many key industrial processes, from electricity production, conversion and storage to electrocatalysis or electrochemistry in general, rely on physical mechanisms occurring at the interface between a metallic electrode and an electrolyte…
We find that, under appropriate conditions, electrons can pass a barrier etched across a two dimensional electron gas (2DEG) by field emission from the GaAs/AlGaAs heterojunction into a second, low-density 2DEG formed deep in the substrate.…
Electron transfer within and between molecules is crucial in chemistry, biochemistry, and energy science. This study describes a quantum simulation method that explores the influence of light polarization on the electron transfer between…
Theoretical modeling of electroosmosis through conducting (ideally polarizable) nanochannels is reported. Based on the theory of induced charge electrokinetics, a novel nanofluidic system which possesses both adjustable ion selective…
Electrochemical ion insertion involves coupled ion-electron transfer reactions, transport of guest species, and redox of the host. The hosts are typically anisotropic solids with two-dimensional conduction planes, but can also be materials…
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 review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful…
Mobile ions in hybrid perovskite semiconductors introduce a new degree of freedom to electronic devices suggesting applications beyond photovoltaics. An intuitive device model describing the interplay between ionic and electronic charge…
We explore solid electrolytes for electrostatic gating using field-effect transistors (FETs) in which thin WSe$_2$ crystals are exfoliated and transferred onto a lithium-ion conducting glass ceramic substrate. For negative gate voltages…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
We show how to bridge the divide between atomic systems and electronic devices by engineering a coupling between the motion of a single ion and the quantized electric field of a resonant circuit. Our method can be used to couple the…