Silicon-based molecular switch junctions

In contrast to the static operations of conventional semiconductor devices, the dynamic conformational freedom in molecular devices opens up the possibility of using molecules as new types of devices such as a molecular conformational switch or for molecular data storage. Bistable molecules, with e.g. two stable cis and trans isomeric configurations, could provide, once clamped between two electrodes, a switching phenomenon in the nonequilibrium current response. Here, we model molecular switch junctions formed at silicon contacts and demonstrate the potential of tunable molecular switches in electrode/molecule/electrode configurations. Using the non equilibrium Green function approach implemented with the density-functional-based tight-binding theory, a series of properties such as electron transmissions, I-V characteristics in the different isomer-conformations, and potential energy surfaces as a function of the reaction coordinates along the trans to cis transition were calculated. Furthermore, in order to investigate stability of molecular switches in ambient conditions, molecular dynamics (MD) simulations at room temperature were performed and time- dependent fluctuations of the conductance along the MD pathways were calculated. Our numerical results show that the transmission spectra of the cis isomers are more conductive than trans counterparts inside the bias window for all two model molecules. The current-voltage characteristics consequently show the same trends. Additionally, the calculations of time-dependent transmission fluctuations along the MD pathways have shown that the transmission in cis isomers is always significantly larger than that of trans counterparts showing that molecular switches can be expected to work as robust molecular switching components

Contact Dependence of Carrier Injection in Carbon Nanotubes: An Ab Initio Study

We combine ab initio density functional theory with transport calculations to provide a microscopic basis for distinguishing between good and poor metal contacts to nanotubes. Comparing Ti and Pd as examples of different contact metals, we trace back the observed superiority of Pd to the nature of the metal-nanotube hybridization. Based on large scale Landauer transport calculations, we suggest that the `optimum' metal-nanotube contact combines a weak hybridization with a large contact length between the metal and the nanotube.Comment: final version, including minor corrections by edito

Coulomb blockade at a tunnel junction between two quantum wires with long-range interaction

The non-linear current-voltage characteristic of a tunnel junction between two Luttinger systems is calculated for an interaction with finite range. Coulomb blockade features are found. The dissipative resistance, the capacitance and the external impedance, which were introduced ad hoc in earlier theories, are obtained in terms of the electron-electron interaction. The frequency dependence of the impedance is given by the excitation spectrum of the electrons.Comment: 5 pages, RevTeX, 2 figures, to be published in Solid State Communication

Spin Valve Effect in ZigZag Graphene Nanoribbons by Defect Engineering

We report on the possibility for a spin valve effect driven by edge defect engineering of zigzag graphene nanoribbons. Based on a mean-field spin unrestricted Hubbard model, electronic band structures and conductance profiles are derived, using a self-consistent scheme to include gate-induced charge density. The use of an external gate is found to trigger a semiconductor-metal transition in clean zigzag graphene nanoribbons, whereas it yields a closure of the spin-split bandgap in the presence of Klein edge defects. These features could be exploited to make novel charge and spin based switches and field effect devices.Comment: 4 pages, 4 figure

Time-dependent framework for energy and charge currents in nanoscale systems

The calculation of time-dependent charge and energy currents in nanoscale systems is a challenging task. Nevertheless it is crucial for gaining a deep understanding of the relevant processes at the nanoscale. We extend the auxiliary-mode approach for time-dependent charge transport to allow for the calculation of energy currents for arbitrary time-dependencies. We apply the approach to two illustrative examples, a single-level system and a benzene ring, demonstrating its usefulness for a wide-range of problems beyond simple toy models, such as molecular devices

Tuning the conductance of a molecular switch

The ability to control the conductance of single molecules will have a major impact in nanoscale electronics. Azobenzene, a molecule that changes conformation as a result of a trans/cis transition when exposed to radiation, could form the basis of a light-driven molecular switch. It is therefore crucial to clarify the electrical transport characteristics of this molecule. Here, we investigate theoretically charge transport in a system in which a single azobenzene molecule is attached to two carbon nanotubes. In clear contrast to gold electrodes, the nanotubes can act as true nanoscale electrodes and we show that the low-energy conduction properties of the junction may be dramatically modified by changing the topology of the contacts between the nanotubes and the molecules, and/or the chirality of the nanotubes (that is, zigzag or armchair). We propose experiments to demonstrate controlled electrical switching with nanotube electrodes