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Spin-crossover (SCO) molecules are versatile magnetic switches with applications in molecular electronics and spintronics. Downscaling devices to the single-molecule level remains, however, a challenging task since the switching mechanism…
Coherent electron transfer from a localized state trapped in a quantum dot into a ballistic conductor, taking place in on-demand electron sources, in general may result in excitation of particle-hole pairs. We consider a simple model for…
Coherent electronic transport through individual molecules is crucially sensitive to quantum interference. Using exact diagonalization techniques, we investigate the zero-bias and zero-temperature conductance through $\pi$-conjugated…
Molecules of bisthiolterthiophene have been adsorbed on the two facing gold electrodes of a mechanically controllable break junction in order to form metal-molecule(s)-metal junctions. Current-voltage (I-V) characteristics have been…
We highlight a new metal-molecule charge transfer process by tuning the Fermi energy of plasmonic silver nanoparticles (AgNPs) in-situ. The strong adsorption of halide ions upshifts the Fermi level of AgNPs by up to ~0.3 eV in the order:…
We investigate the effects of lateral interactions on the conductance of two molecules connected in parallel to semi-infinite leads. The method we use combines a Green function approach to quantum transport with density functional theory…
This work concerns the theoretical description of the quantum dynamics of molecular junctions with thermal fluctuations and probability losses To this end, we propose a theory for describing non-Hermitian quantum systems embedded in…
We calculate transmission eigenvalue distributions for Pt-benzene-Pt and Pt-butadiene-Pt junctions using realistic state-of-the-art many-body techniques. An effective field theory of interacting $\pi$-electrons is used to include screening…
We have fabricated a variety of novel molecular tunnel junctions based on self-assembled-monolayers (SAM) of two-component solid-state mixtures of molecular wires (1,4 methane benzene-dithiol; Me-BDT with two thiol anchoring groups), and…
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…
Molecules with versatile functionalities and well-defined structures, can serve as building blocks for extreme nanoscale devices. This requires their precise integration into functional heterojunctions, most commonly in the form of…
The characteristics of molecular electronic devices are critically determined by metal-organic interfaces, which influence the arrangement of the orbital levels that participate in charge transport. Studies on self-assembled monolayers…
The linear conductance of a molecular conductor oscillating between two metallic leads is investigated numerically both for Hubbard interacting and noninteracting electrons. The molecule-leads tunneling barriers depend on the molecule…
The electronic transport properties and switching mechanism of single photochromic diarylethene derivatives sandwiched between two gold surfaces with closed and open configurations are investigated by a fully self-consistent nonequilibrium…
We show that nanoscale doping profiles inside a nanocolumn in combination with Fermi-level pinning at the surface give rise to the formation of a saddle-point in the potential profile. Consequently, the lateral confinement inside the…
Unlike junctions in solid-state devices, a plasma-metal junction (pm-junction) is a junction of classical and quantum electrons. The plasma electrons are Maxwellain in nature, while metal electrons obey the Fermi-Dirac distribution. In this…
We demonstrate the fabrication of a single electron transistor device based on a single ultra-small silicon quantum dot connected to a gold break junction with a nanometer scale separation. The gold break junction is created through a…
It is often intriguing experimentally to take stock of how conformational changes in the device configuration may impact the overall charge transport behavior of single-molecule junctions. Based on the allied approach of density functional…
The electrical conductance of molecular junctions may strongly depend on the temperature, and weakly on molecular length, under two distinct mechanisms: phase-coherent resonant conduction, with charges proceeding via delocalized molecular…
Single-molecule electronics has been envisioned as the ultimate goal in the miniaturisation of electronic circuits. While the aim of incorporating single-molecule junctions into modern technology still proves elusive, recent developments in…