Related papers: Breakdown voltage and linear temperature drift in …
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…
Atomic-scale junctions are a powerful tool to study quantum transport, and are frequently examined through the mechanically controllable break junction technique (MCBJ). The junction-to-junction variation of atomic configurations often…
One of the ultimate goals of molecular electronics is to create technologies that will complement - and eventually supersede - Si-based microelectronics technologies. To reach this goal, electronic properties that mimic at least some of the…
We assess the performances of the transition voltage spectroscopy (TVS) method to determine the energies of the molecular orbitals involved in the electronic transport though molecular junctions. A large number of various molecular…
We consider a model of a molecular junction made of BDT (benzene dithiol) molecule trapped between two Au(100) leads. Using the ab initio approach implemented in the SIESTA package we look for the optimal configuration of the molecule as a…
Gold-molecule-gold junctions can be formed by carefully breaking a gold wire in a solution containing dithiolated molecules. Surprisingly, there is little understanding on the mechanical details of the bridge formation process and…
We present an ab-initio method to simulate the current noise in the presence of electron-vibration interactions in atomic and molecular junctions at finite temperature. Using a combination of nonequilibrium Keldysh Green's function…
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 present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green's function based transport calculations and molecular dynamics (MD), we obtain a temperature dependent…
We report on a method to fabricate and measure gateable molecular junctions which are stable at room temperature. The devices are made by depositing molecules inside a few-layer graphene nanogap, formed by feedback controlled…
We report a combined experimental (C-AFM and SThM) and theoretical (DFT) study of the thermoelectric properties of molecular junctions made of self-assembled monolayers on Au of thiolated benzothieno-benzothiophene (BTBT) and alkylated BTBT…
Fullerenes have attracted interest for their possible applications in various electronic, biological, and optoelectronic devices. However, for efficient use in such devices, a suitable anchoring group has to be employed that forms…
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on…
We investigate the effect on molecular transport due to the different structural aspects of metal-molecule interfaces. The example system chosen is the prototypical molecular device formed by sandwiching the phenyl dithiolate molecule (PDT)…
We investigate the conformation-dependent electron transfer in a biphenyl molecule within a simple tight-binding framework. The overall junction current and circular currents in two benzene rings driven by applied bias voltage are…
Electron transport through a diatomic molecular tunnel junction shows wave like interference phenomenon. By using Keldysh non-equilibrium Green's function (NEGF) theory, we have explicitly presented current and differential conductance…
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…
In a nanoscale molecular junction at finite bias voltage,the intra-molecular distribution of vibrational energy can strongly deviate from the thermal equilibrium distribution and specific vibrational modes can be selectively excited in a…
With this study we analyze the fluctuations of an electronic only heat current across a molecular wire. The wire is composed of a single energy level which connects to two leads which are held at different temperatures. By use of the Green…
We analyze how functionality could be obtained within single-molecule devices by using a combination of non-equilibrium Green's functions and ab-initio calculations to study the inelastic transport properties of single-molecule junctions.…