Related papers: Relating Energy Level Alignment and Amine-Linked S…
We report a method using scanning tunnelling microscope single molecular break junction to simultaneously measure and correlate the single-molecule thermopower and electrical conductance. In contrast to previously reported approaches, it…
Thermal conductance of single molecular junctions at room temperature has been measured recently using picowatt-resolution scanning probes. However, fully understanding thermal transport in a much wider temperature range is needed for the…
We use electronic transport and atom probe tomography to study ZnO:Al / SiO2 / Si Schottky junctions on lightly-doped n- and p-type Si. We vary the carrier concentration in the the ZnO:Al films by two orders of magnitude but the Schottky…
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…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
Choosing self-assembled monolayers (SAM) of fluorine terminated oligophenylenes adsorbed on gold as illustration, we show that a single level (molecular orbital, MO) model can excellently reproduce full I-V curves measured for large area…
We report theoretical investigations on the role of interfacial bonding mechanism and its resulting structures to quantum transport in molecular wires. Two bonding mechanisms for the Au-S bond in an Au(111)/1,4-benzenedithiol(BDT)/Au(111)…
The finding that electronic conductance across ultra-thin protein films between metallic electrodes remains nearly constant from room temperature to just a few degrees Kelvin has posed a challenge. We show that a model based on a…
Estimating the relative alignment between the frontier molecular orbitals that dominates the charge transport through single-molecule junctions represents a challenge for theory. This requires approaches beyond the widely employed framework…
We explore theoretically the principles that govern photon emission from single-molecule conductors carrying electric currents between metallic contacts. The molecule and contacts are represented by a generic tight-binding model. The…
Non-equilibrium molecular dynamics (NEMD) simulations were performed on Au-SAM (self-assembly monolayer)-Au junctions to study the thermal energy transport across the junctions. Thermal conductance of the Au-SAM interfaces was calculated.…
In this work we investigate the effects of the electron-electron interaction between a molecular junction and the metallic leads in time-dependent quantum transport. We employ the recently developed embedded Kadanoff-Baym method [Phys. Rev.…
Understanding and controlling the energy level alignment at interfaces between lead halide perovskites and electron transport layers is crucial for optimizing charge extraction by minimizing recombination losses in high-efficiency…
In the field of molecular electronics, particularly in quantum transport studies, the orientation of molecules plays a crucial role. This orientation, with respect to the electrodes, can be defined through the cavity of ring-shaped…
A single molecule break junction device serves as a tunable model system for probing the many body Kondo state. The low-energy properties of this state are commonly described in terms of a Kondo model, where the response of the system to…
One promising route toward encoding information is to utilize the two stable electronic states of a spin crossover molecule. However, while this property is clearly manifested in transport across single molecule junctions, evidence linking…
We present ab initio calculations of transport properties of atomic-sized aluminum contacts in the presence of oxygen. The experimental situation is modeled by considering a single oxygen atom (O) or one of the molecules O2 and O3 bridging…
We present a detailed temperature and frequency dependence of the optical conductivity measured on clean high quality single crystals of URu$_{2}$Si$_{2}$ of $ac$- and $ab$-plane surfaces. Our data demonstrate the itinerant character of the…
Single molecule junctions exhibit dynamic structural configurations that strongly influence their electronic and thermoelectric properties. Here, we combine conductance (G) and Seebeck coefficient (S) measurements using the novel AC based…
Amine terminated molecules show well behaved conductance in the scanning tunneling microscope break-junction experimental measurements. We performed density functional theory based electron transport calculations to explain the nature of…