Related papers: Quantum interference effects in electron transport…
In our theoretical study where we combine a nonequilibrium Green's function (NEGF) approach with density functional theory (DFT) we investigate branched compounds containing ferrocene moieties in both branches which due to their metal…
The quantum conductance properties of pyrene molecule and its silicone-doped variant between semi-infinite aluminum nano-chains have been investigated by using the density functional theory (DFT) combined with the non-equilibrium Green…
Destructive quantum interference (QI) has been a source of interest as a new paradigm for molecular electronics as the electronic conductance is widely dependent on the occurrence or absence of destructive QI effects. In order to interpret…
In our theoretical study where we combine a nonequilibrium Green's function (NEGF) approach with density functional theory (DFT) we investigate compounds containing a ferrocene moiety which is connected to i) thiol anchor groups on both…
We report equilibrium and non-equilibrium conductance of terphenyl molecules with different anchoring groups including sulfur and nitrogen atom. The corresponding molecules are terphenyl-dithiols(TPDT) and diamino-terphenyl(DATP). The…
In our theoretical study in which we combine a nonequilibrium Green's function (NEGF) approach with density functional theory (DFT) we investigate branched compounds containing Ru or Os metal complexes in two branches, which due to their…
We investigate the electronic transport behavior of Fano-Anderson (FA) systems, consisting of a one-dimensional finite backbone chain and an attached side-group of varying length. The tight-binding model within the non-equilibrium Green's…
Quantum interference (QI) in molecular transport junctions can lead to dramatic reductions of the electron transmission at certain energies. In a recent work [Markussen et al., Nano Lett. 2010, 10, 4260] we showed how the presence of such…
Quantum interference in coherent transport through single molecular rings may provide a mechanism to control current in molecular electronics. We investigate its applicability by using a single-particle Green function method combined with…
Quantum interference (QI) effects in molecular junctions may be used to obtain large thermoelectric responses. We study the electrical conductance G and the thermoelec- tric response of a series of molecules featuring a quinoid core using…
Using the tight-binding model and the generalized Green's function formalism, the effect of quantum interference on the electron transport through the benzene molecule in a semiconductor/benzene/semiconductor junction is numerically…
We present a general analytical formula and an ab initio study of quantum interference in multi-branch molecules. Ab initio calculations are used to investigate quantum interference in a benzene-1,2-dithiolate (BDT) molecule sandwiched…
The electronic conductance of a benzene molecule connected to gold electrodes via thiol, thiolate, and amino anchoring groups is calculated using nonequilibrium Green functions in combination with the fully selfconsistent GW approximation.…
Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…
The alignment of molecular levels with the Fermi energy in single molecule junctions is a crucial factor in determining their conductance or the observability of quantum interference effects. In the present study which is based on density…
Two-terminal spintronic devices remain challenging to model under realistic operating conditions, where the interplay of complex electronic structures, correlation effects and bias-driven non-equilibrium dynamics may significantly impact…
The electrostatic gating effects on molecular transistors are investigated using the density functional theory (DFT) combined with the nonequilibrium Green's function (NEGF) method. When molecular energy levels are away from the Fermi…
A quantum circuit rule for combining quantum interference (QI) effects in the conductive properties of oligo(phenyleneethynylene) (OPE)-type molecules possessing three aromatic rings was investigated both experimentally and theoretically.…
Quantum transport properties through some multilevel quantum dots sandwiched between two metallic contacts are investigated by the use of Green's function technique. Here we do parametric calculations, based on the tight-binding model, to…
Electron transport through a diatomic molecular tunnel junction shows wave like interference phenomenon. By using Keldysh non-equilibrium Green's function (NEGF) theory, we have explicitly presented current and differential conductance…