相关论文: Electron transport through single conjugated organ…

We present a theoretical study of the transport characteristics of molecular junctions, where first-row diatomic molecules are attached to (001) gold and platinum electrodes. We find that the conductance of all of these junctions is of the…

The electron transport properties of a four-terminal molecular device are computed within the framework of density functional theory and non-equilibrium Keldysh theory. The additional two terminals lead to new properties, including a…

Transverse electron transport in magnetic materials - manifested in effects such as the anomalous Hall and Nernst effects - holds promise for spintronic and thermoelectric applications. While recent advances have focused on enhancing such…

Here we carry out a first-principles time-dependent calculation to investigate how fast electrons actually move under laser excitation and how large the electron transport affects demagnetization on the shortest time scale. To take into…

Inspired by recent measurements of forces and conductances of bipyridine nano-junctions, we have performed density functional theory calculations of structure and electron transport in a bipyridine molecule attached between gold electrodes…

We theoretically investigate the transport properties of a molecule embedded in one arm of a mesoscopic Aharonov-Bohm interferometer. Due to the presence of phonons the molecule level position ($\epsilon_d$) and the electron-electron…

Inelastic effects in electron transport through nano-sized devices are addressed with a method based on nonequilibrium Green's functions (NEGF) and perturbation theory to infinite order in the electron-vibration coupling. We discuss the…

An electron transport is studied in the system which consists of scanning tunneling microscopy-single molecule magnet-metal. Due to quantum tunneling of magnetization in single-molecule magnet, linear response conductance exhibits stepwise…

Density functional theory calculations of electronic transport based on local exchange and correlation functionals contain self-interaction errors. These originate from the interaction of an electron with the potential generated by itself…

The transport properties of a bilayer graphene are studied theoretically within a self-consistent Born approximation. The electronic spectrum is composed of $k$-linear dispersion in the low-energy region and $k$-square dispersion as in an…

Combining density functional theory calculations for molecular electronic structure with a Green function method for electron transport, we calculate from first principles the molecular conductance of benzene connected to two Au leads…

We investigated a suspended bilayer graphene where the bottom (top) layer is doped by boron (nitrogen) substitutional atoms by using Density Functional Theory (DFT) calculations. We found that at high dopant concentration (one B-N pair…

We investigate from first-principles the change in transport properties of a two-dimensional azobenzene monolayer sandwiched between two Au electrodes that undergoes molecular switching. We focus on transport differences between a…

In this thesis, I investigate the molecular electronic properties of molecular junctions formed from single molecules. I started my thesis by discusses the main theoretical methods using in this work density functional theory and the green…

We use geometric considerations to study transport properties, such as the conductivity and Hall coefficient, near the onset of a nesting-driven spin density wave in a simple metal. In particular, motivated by recent experiments on…

We consider plane junctions with graphene electrodes, which are formed by a single-level system ("molecule") placed between the edges of two single-layer graphene half planes. We calculate the edge Green functions of the electrodes and the…

We study correlation effects on the transport through a quantum dot superlattice using a two-dimensional Hubbard model connected to two noninteracting leads. To calculate the zero-temperature conductance away from half-filling, we have used…

The quantum interaction between molecules and electrode s material at molecules-electrode interfaces is a major ingredient in the electronic transport properties of organic junctions. Driven by the coupling strength between the two…

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…

Shockley surface states (SS) have attracted much attention due to their role in various physical phenomena occurring at surfaces. It is also clear from experiments that they can play an important role in electron transport. However,…