Related papers: Molecule-Electrode Interface Energetics in Molecul…
Thin organic films and two-dimensional (2D) molecular assemblies on solid surfaces yield the potential for applications in molecular electronics, optoelectronics, catalysis, and sensing. These applications rely on the intrinsic electronic…
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…
Commercially successful magnetic tunnel junction can harness the unmatched capabilities of molecular device elements by solving decade-old fabrication issues. Utilization of magnetic tunnel junction as a testbed for molecules also enables…
Knowledge of atomic-level details of structure, chemistry, and electronic states is paramount for a comprehensive understanding of emergent properties at oxide interfaces. We utilise a novel methodology based on atomic-scale electron energy…
Detection of a single nuclear spin constitutes an outstanding problem in different fields of physics such as quantum computing or magnetic imaging. Here we show that the energy levels of a single nuclear spin can be measured by means of…
The present paper gives an elaborate theoretical description of a new molecular charge transport mechanism applying to a single molecule trapped between two macroscopic electrodes in a solid state device. It is shown by a Hubbard type model…
We report the electrical detection of captured gases through measurement of the tunneling characteristics of gas-mediated molecular junctions formed across nanogaps. The gas sensing nanogap device consists of a pair of vertically stacked…
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 investigate the thermopower of a metal-molecule-metal junction taking into account thermal effects on the junction. Based on analytical expressions and numerical simulations we show that the thermoelectric potential reveals valuable…
Using single-crystal transistors, we have performed a systematic experimental study of electronic transport through oxidized copper/rubrene interfaces as a function of temperature and bias. We find that the measurements can be reproduced…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
We report on the effects of electron collision and indirect ionization processes, occurring at photoexcitation and electron kinetic energies well below 30 eV on the photoemission spectra of liquid water. We show that the nascent…
We propose a model for a molecular junction with internal anharmonic torsional vibrations interacting with an electric current. The Wangsness-Bloch-Redfield master equation approach is used to determine the stationary reduced density matrix…
To enrich and enhance the diversity of the \textsc{quest} database of highly-accurate excitation energies [\href{https://doi.org/10.1002/wcms.1517}{V\'eril \textit{et al.}, \textit{WIREs Comput.~Mol.~Sci.}~\textbf{11}, e1517 (2021)}], we…
This thesis investigates the mechanically controlled break junctions, with a particular emphasis on elucidating the behaviour of molecular currents at room temperature. The core of this experimental investigation involves a detailed…
Molecular junctions comprise small molecules on the order of one or a few nanometers in length, chemically attached to two electrodes of metal or semiconductors. They have recently been identified as promising candidates for…
Vibrationally inelastic electron transport through a flexible molecular junction is investigated. The study is based on a mechanistic model for a biphenyl molecule between two metal electrodes. Employing methods from electron-molecule…
We report on switching among three charge-density-wave phases - commensurate, nearly commensurate, incommensurate - and the high-temperature normal metallic phase in thin-film 1T-TaS2 devices induced by application of an in-plane electric…
The collision cross sections (CCS), momentum transfer cross sections (MTCS), or scattering cross sections (SCS) of an electron neutral pair are important components for computing the electric conductivity of a plasma gas. Larger collision…
In contrast to silicon-based transistors, single molecule junctions can be gated by simple mechanical means. Specifically, charge can be transferred between the junction's electrodes and its molecular bridge when the interelectrode distance…