相关论文: Modeling transport through single-molecule junctio…
For adjusting the charging state of a molecular metal complex in the context of a density functional theory description of coherent electron transport through single molecule junctions, we correct for self interaction effects by fixing the…
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…
Electron transport properties of a biphenyl molecule are studied based on the Green's function formalism. The molecule is sandwiched between two metallic electrodes, where each benzene ring is threaded by a magnetic flux $\phi$. The results…
Electronic transport characteristics through a single phenalenyl molecule sandwiched between two metallic electrodes are investigated by the use of Green's function technique. A parametric approach, based on the tight-binding model, is used…
We present a combined theoretical approach to study the nonequilibrium transport properties of nanoscale systems coupled to metallic electrodes and exhibiting strong electron-phonon interactions. We use the Keldysh Green function formalism…
We analyze how functionality could be obtained within single-molecule devices by using a combination of non-equilibrium Green's functions and ab-initio calculations to study the inelastic transport properties of single-molecule junctions.…
The role of multimode vibrational dynamics in electron transport through single molecule junctions is investigated. The study is based on a generic model, which describes charge transport through a single molecule that is attached to metal…
The coupling of the charge carriers passing through a molecule bridging two bulky conductors with local vibrational modes of the molecule, gives rise to distinct features in the electronic transport properties on one hand, and to…
We present consistent results for molecular conduction using two central-complementary approaches: the non-equilibrium Green's function technique and the quantum master equation method. Our model describes electronic conduction in a…
Charge and heat transport through a single molecule tunnel-coupled to external normal electrodes have been studied. The molecule with sufficiently strong interaction between lectrons and vibrational internal degrees of freedom can be…
Quantum transport properties through single polycyclic hydrocarbon molecules attached to two metallic electrodes are studied by the use of Green's function technique. A parametric approach based on the tight-binding model is introduced to…
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…
Electronic transport properties for single-molecule junctions have been widely measured by several techniques, including mechanically controllable break junctions, electromigration break junctions or by means of scanning tunneling…
Transport properties of molecular junctions are notoriously expensive to calculate with ab initio methods, primarily due to the semi-infinite electrodes. This has led to the introduction of different approximation schemes for the…
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…
We consider optical spectroscopy of molecular junctions from the quantum transport perspective when radiation field is quantized and optical response of the system is simulated as photon flux. Using exact expressions for photon and…
Electronic transport properties through some model quantum systems are re-visited. A simple tight-binding framework is given to describe the systems where all numerical calculations are made using the Green's function formalism. First, we…
New two diemensional structures nanoribbon including phosphorus and germanium atoms are introduced for the nanoelectronic applications. Under various bias voltages, the electronic transport in the systems have been studied within the…
The present paper gives an elaborate theoretical description of a new molecular charge transport mechanism applying to a single molecule trapped between two macroscopic electrodes in a solid state device. It is shown by a Hubbard type model…
Non-equilibrium Green's function (NEGF) and quantum master equation (QME) are two main classes of approaches for electronic transport. We discuss various Floquet variances of these formalisms for transport properties of a quantum dot driven…