相关论文: First-principles study of phenyl ethylene oligomer…

We study the dynamics of many atoms in the recently proposed Single Atom Transistor setup [A. Micheli, A. J. Daley, D. Jaksch, and P. Zoller, Phys. Rev. Lett. 93, 140408 (2004)] using recently developed numerical methods. In this setup, a…

Reproducible current hysteresis is observed in graphene with a back gate structure in a two-terminal configuration. By applying a back gate bias to tune the Fermi level, an opposite sequence of switching with the different charge carriers,…

We study the coherent transport in multi-terminal mesoscopic Aharonov-Bohm ring with a quantum dot embedded in an arm. Employing the Friedel sum rule for the effective single-particle levels in the quantum dot, we explain some anomalous…

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 have studied the magnetic properties of three phenalenyl based organic neutral radicals. The first one is a Heisenberg chain antiferromagnet with one unpaired spin per molecule; second one is a diamagnetic, exhibiting a diamagnetic to…

Poly($para$-phenylene) has been recognized as one important family of conducting polymers upon doping with donors or acceptors. This system possesses a chain-like structure with infinite benzene rings linked with the single C-C bond.…

We analytically study a system of spinless fermions driven at the boundary with an oscillating chemical potential. Various transport regimes can be observed: at zero driving frequency the particle current through the system is independent…

We investigated the charge carrier mobility in pristine poly(3-hexyl thiophene-2,5-diyl) (P3HT):[6,6]-phenyl-C61 butyric acid methyl ester (PCBM) blend devices by applying the time resolved photoconductivity experiment in dependence on the…

We theoretically study the spin-polarized transport through a single-molecule magnet, which is weakly coupled to ferromagnetic leads, by means of the rate-equation approach. We consider both the ferromagnetic and antiferromagnetic…

The Negative Differential Conductivity and Transient Negative Mobility effects in xenon gas are analyzed by a first-principles particle simulation technique and via an approximate solution of the Boltzmann transport equation (BE). The…

We present the first in a series of microscopic studies of electrical transport through individual molecules with metallic contacts. We view the molecules as ``heterostructures'' composed of chemically well-defined atomic groups, and…

We investigate electron transport through single conjugated molecules - including benzenedithiol, oligo-phenylene-ethynylenes of different lengths, and a ferrocene-containing molecule sandwiched between two gold electrodes with different…

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…

We have modeled transport properties of nanostructures using the Green's function method within the framework of the density-functional theory. The scheme is computationally demanding so that numerical methods have to be chosen carefully. A…

A first-principles approach is presented for the thermoelectricity in molecular junctions formed by a single molecule contact. The study investigates the Seebeck coefficient considering the source-drain electrodes with distinct temperatures…

We show how the quantum Hall effect in an inverted-gap semiconductor (with electron- and hole-like states at the conduction- and valence-band edges interchanged) can be used to inject, precess, and detect the electron spin along a…

Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…

We analyze non-equilibrium current transport in molecular electronic devices, using as an example devices formed by two terphenyl dithiol molecules attached to gold electrodes. Using a first-principles based self-consistent matrix Green's…

The magnetotransport behaviour is investigated in detail across the first order magnetic phase transition from ferromagnetic to antiferromagnetic state in polycrystalline Ce(Fe$_{0.96}$Al$_{0.04}$)$_2$ sample. The study clearly brings out…

The processability and optoelectronic properties of organic semiconductors can be tuned and manipulated via chemical design. The substitution of the alkyl side chains by oligoethers has recently been successful for applications such as…