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The electrostatic potential across a short ballistic molecular conductor depends sensitively on the geometry of its environment, and can affect its conduction significantly by influencing its energy levels and wave functions. We illustrate some of the issues involved by evaluating the potential profiles for a conducting gold wire and an aromatic phenyl dithiol molecule in various geometries. The potential profile is obtained by solving Poissons equation with boundary conditions set by the contact electrochemical potentials and coupling the result self-consistently with a nonequilibrium Greens function (NEGF) formulation of transport. The overall shape of the potential profile (ramp vs. flat) depends on the feasibility of transverse screening of electric fields. Accordingly, the screening is better for a thick wire, a multiwalled nanotube or a close-packed self-assembled monolayer (SAM), in comparison to a thin wire, a single-walled nanotube or an isolated molecular conductor. The electrostatic potential further governs the alignment or misalignment of intramolecular levels, which can strongly influence the molecular I-V characteristic. An external gate voltage can modify the overall potential profile, changing the current-voltage (I-V) characteristic from a resonant conducting to a saturating one. The degree of saturation and gate modulation depends on the metal-induced-gap states (MIGS) and on the electrostatic gate control parameter set by the ratio of the gate oxide thickness to the channel length.
Quantum point contacts (QPC) are fundamental building blocks of nanoelectronic circuits. For their emission dynamics as well as for interaction effects such as the 0.7-anomaly the details of the electrostatic potential are important, but the precise
Ice-water, water-vapor interfaces and ice surface are studied by molecular dynamics simulations with the SPC/E model of water molecules having the purpose to estimate the profiles of electrostatic potential across the interfaces. We have proposed a m
We study thermoelectric transport through a coherent molecular conductor connected to two electron and two phonon baths using the nonequilibrium Greens function method. We focus on the mutual drag between electron and phonon transport as a result of
We outline the qualitatively different physics behind charging-induced current asymmetries in molecular conductors operating in the weakly interacting self-consistent field (SCF) and the strongly interacting Coulomb Blockade (CB) regimes. A conductan
Review article on equilibrium properties of mesoscopic quantum conductors.