Related papers: Current-voltage curves for molecular junctions: th…
We report a full self-consistent ab initio calculation of the current-voltage curve and the conductance of thiolate capped polyynes in contact with gold electrodes. We find the conductance of polyynes an order of magnitude larger compared…
We present a methodology for computing photocurrent production in molecular semiconducting molecules. Our model combines a single-configuration interaction picture with the Schwinger-Keldysh non-equilibrium Greens function approach to…
Titanyl-phthalocyanines catalytic ability towards oxygen reduction is demonstrated in experimental literature. Our recent theoretical simulations revealed electronic structure origin of catalytic ability in peripherally and axially…
We compare the charge transport characteristics of heavy doped p- and n-Si-alkyl chain/Hg junctions. Photoelectron spectroscopy (UPS, IPES and XPS) results for the molecule-Si band alignment at equilibrium show the Fermi level to LUMO…
In this work, we have investigated conduction through an artificial molecule comprising two coupled quantum dots. The question addressed is the role of inter-dot coupling on electronic transport. We find that the current through the…
Asymmetric current--voltage ($I(V)$) curves, known as the diode or rectification effect, in one--dimensional electronic conductors can have their origin from scattering off a single asymmetric impurity in the system. We investigate this…
Electrical current rectification is an interesting electronic feature, popularly known as a diode. Achieving a high rectification ratio in a molecular junction has been a long-standing goal in molecular electronics. The present work…
We investigate the electrical transport through a system of benzene coupled to metal electrodes by electron tunneling. Using electronic structure calculations, a semi--quantitative model for the pi-electrons of the benzene is derived that…
We calculate the current correlations for the steady-state electron transport through multi-level parallel quantum dots embedded in a short quantum wire, that is placed in a non-perfect photon cavity. We account for the electron-electron…
The present theory has investigated the FQHE without any quasi-particle. The electric field due to the Hall voltage is taken into consideration. We find the ground state where the electron configuration is uniquely determined so as to have…
This thesis investigates the mechanically controlled break junctions, with a particular emphasis on elucidating the behaviour of molecular currents at room temperature. The core of this experimental investigation involves a detailed…
The role of exchange-correlation effects in non-equilibrium quantum transport through molecular junctions is assessed by analyzing the IV curve of a generic two-level model using self-consistent many-body perturbation theory (second Born…
The proposed protocol is an attempt to meet the experimentalists' legitimate desire of reliably and easily extracting microscopic parameters from current-voltage measurements on molecular junctions. It applies to junctions wherein charge…
We consider resonant transmission through a finite-length quantum wire connected to leads via finite transparency junctions. The coherent electron transport is strongly modified by the Coulomb interaction. The low-temperature…
We identify experimental signatures in the current-voltage (I-V) characteristics of weakly contacted molecules directly arising from excitations in their many electron spectrum. The current is calculated using a multielectron master…
We develope a model to describe the transmission coefficient and tunneling current in the presence of photon-electron coupling in a resonant diode. Our model takes into account multiphoton processes as well as the transitions between…
The excited state electronic structure of $\pi$ conjugated phenylene-acetylene oligomers is calculated using time-dependent density functional theory (TD-DFT) approaches. The theoretical fluorescence spectra are analyzed in terms of…
The influence of the Hall voltage on the photoluminescence of a dense hydrodynamic electron-hole plasma laser generated in a mesoscopic n-doped GaAs channel under intense laser excitation is studied. Laser excitation induces an interband…
Electric transport measurements of the charge frustrated LuFe2O4, in which the charge ordering (CO) and electronic ferroelectricity are found, reveal strong nonlinear electric conduction upon application of electrical field in both single…
Angle resolved-Auger-photoelectron coincidence spectroscopy (AR-APECS) has been exploited to investigate the role that electron correlation plays in the exchange-coupling at the ferromagnetic/antiferromagnetic interface of a Fe/CoO bilayer…