相关论文: Charging effects in biased molecular devices
The treatment of the previous paper is extended to molecular wires. Specifically, the effect of electron-vibrational interactions on the electronic transport induced by femtosecond $\omega+2\omega$ laser fields along unbiased molecular…
We consider several fundamental optical phenomena involving single molecules in biased metal-molecule-metal junctions. The molecule is represented by its highest occupied and lowest unoccupied molecular orbitals, and the analysis involves…
The interrelationship between a material's structure and its properties lies at the heart of materials-related research. Finding how the changes of one affect the other is of primary importance in theoretical and computational materials…
We report first principles analysis of electron-phonon coupling in molecular devices under external bias voltage and during current flow. Our theory and computational framework are based carrying out density functional theory within the…
In this contribution we demonstrate structural control over a transport resonance in HS(CH$_{2}$)$_{n}$[1,4 - C$_{6}$H$_{4}$](CH$_{2}$)$_{n}$SH (n = 1, 3, 4, 6) metal - molecule - metal junctions, fabricated and tested using the scanning…
The electron transport through the parabolic quantum wire placed in longitudinal magnetic field in the presence of the system of short-range impurities inside the wire is investigated. Using approach based on the zero-range potential theory…
We calculate the electronic transport properties of a system which is irradiated by a homogeneous microwave field. Within a Boltzmann equation approach, a general expression for the conductivity tensor is derived and evaluated for a quasi…
We present a comprehensive study of the properties of the off-resonant conductance spectrum in oligomer nanojunctions between graphitic electrodes. By employing first-principle-based methods and the Landauer approach of quantum transport,…
Electron coupling to intra- and inter-molecular vibrational modes is investigated in models appropriate to single crystal organic semiconductors, such as oligoacenes. Focus is on spectral and transport properties of these systems beyond…
Electron densities at the edge site in one-dimensional Hubbard model and t-J model are studied by using the Bethe ansatz solutions and exact diagonalization method. It is found that the boundary is electron-attractive, or equivalently…
Recent experiments have shown that transport properties of molecular-scale devices can be reversibly altered by the surrounding solvent. Here, we use a combination of first-principles calculations and experiment to explain this change in…
The effect on molecular transport due to chemical modification of the metal-molecule interface is investigated, using as an example the prototypical molecular device formed by attaching a p-disubstituted benzene molecule onto two gold…
Anomalies near the conductance threshold of nearly perfect semiconductor quantum wires are explained in terms of singlet and triplet resonances of conduction electrons with a single weakly-bound electron in the wire. This is shown to be a…
The transport through a quantum wire exposed to two magnetic spikes in series is modeled. We demonstrate that quantum dots can be formed this way which couple to the leads via magnetic barriers. Conceptually, all quantum dot states are…
A monolayer of molecules or quantum dots sandwiched between electrodes can be driven out of equilibrium by the application of a bias voltage between the electrodes. We study charge ordering, i.e., the spontaneous formation of a charge…
A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…
Optical and transport properties of materials depend heavily upon features of electronic band structures in proximity to energy extrema in the Brillouin zone (BZ). Such features are generally described in terms of multi-dimensional…
The realization of molecular-based electronic devices depends to a large extent on the ability to mechanically stabilize the involved molecular bonds, while making use of efficient resonant charge transport through the device. Resonant…
We have measured the collective excitation spectrum of interacting electrons in one-dimension. The experiment consists of controlling the energy and momentum of electrons tunneling between two clean and closely situated, parallel quantum…
Electron transport in a quantum wire with leads is investigated with actual Coulomb interaction taken into account. The latter includes both the direct interaction of electrons with each other and their interaction via the image charges…