相关论文: Switching behaviour of stilbene molecular device: …

By applying non-equilibrium Green's function formulation combined with first-principles density functional theory,we explore the electronic transport properties of indolinospironaphthoxazine (SO)/indolinomeronaphthoxazine (MO).The results…

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…

Using a first principles approach, we study the electron transport properties of a new class of molecular wires containing fluorenone units, whose features open up new possibilities for controlling transport through a single molecule. We…

An electronic circuit device, inspired on the FitzHugh-Nagumo model of neuronal excitability, was constructed and shown to operate with characteristics compatible with those of biological sensory neurons. The nonlinear dynamical model of…

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.…

A device enabling mechanically-controlled spin and electric transport in mesoscopic structures is proposed. It is based on the transfer of electrons through weak links formed by suspended nanowires, on which the charge carriers experience a…

We present a protocol that detects molecular conformational changes with two nitroxide electron-spin labels and a nitrogen-vacancy (NV) center in diamond. More specifically, we demonstrate that the NV can detect energy shifts induced by the…

Using non-equilibrium Green's functions combined with many-body perturbation theory, we have calculated steady-state densities and currents through short interacting chains subject to a finite electric bias. By using a steady-state…

Future multi-functional hybrid devices might combine switchable molecules and 2D material-based devices. Spin-crossover compounds are of particular interest in this context since they exhibit bistability and memory effects at room…

The conductance of {\em cis/trans} isomers of stilbene molecules connected to armchair single wall carbon nanotubes is studied in the Landauer formalism combined with a density-functional based approach. For a given arrangement of the…

Electron transport characteristics are investigated through some molecular chains attached to two non-superconducting electrodes by the use of Green's function method. Here we do parametric calculations based on the tight-binding…

Electron transfer processes at molecule-semiconductor interfaces involve a complex mixture of thermionic, tunneling and hopping events. Traditionally these processes have been modeled in a piece-meal fashion, relying on phenomenological…

In this work we study thermoelectric properties of graphene nanoribbons with side-attached organic molecules. By adopting a single-band tight binding Hamiltonian and the Green's function formalism, we calculated the transmission and Seebeck…

The transport properties at finite temperature of crystalline organic semiconductors are investigated, within the Su-Schrieffer-Heeger model, by combining exact diagonalization technique, Monte Carlo approaches, and maximum entropy method.…

Shift current---a photocurrent induced by light irradiating noncentrosymmetric materials in the absence of any bias voltage or built-in electric field---is one of the mechanisms of the so-called bulk photovoltaic effect. It has been…

We report here the reversibility and bistability of the switching behavior in an azobenzene derivative induced by the bias applied by a Scanning-Tunneling Microscopy (STM) tip, at low temperature and in ultra-high vacuum environment. This…

This chapter of "The Oxford Handbook of Nanoscience and Technology: Frontiers and Advances" reviews nonequilibrium Green function (NEGF) approach to modeling spin current generation, transport, and detection in semiconductor nanostructures…

We report the experimental evidence of the ac Josephson effect in a transition edge sensor (TES) operating in a frequency domain multiplexer and biased by ac voltage at MHz frequencies. The effect is observed by measuring the non-linear…

{\it Ab initio} computational methods for electronic transport in nanoscaled systems are an invaluable tool for the design of quantum devices. We have developed a flexible and efficient algorithm for evaluating $I$-$V$ characteristics of…

We present a general theory to explore energy transfer in nonequilibrium spin-boson models within the framework of nonequilibrium Green's function (NEGF). In contrast to conventionally used NEGF methods based on a perturbation expansion in…