Related papers: Image effects in transport at metal-molecule inter…
We analyze the effect of a gate on the conductance of molecules by separately evaluating the gate-induced polarization and the potential shift of the molecule relative to the leads. The calculations use ab initio density functional theory…
Porphyrins are organic molecules that exhibit excellent opto-electronics properties, making them suitable for a variety of applications. Nevertheless, their functionality strongly depends on the surface onto which they are deposited, and on…
The charge transfer and polarization effects are important components in the molecular mechanism description of bio-molecules. Classical force field with fixed point charge cannot take into the account of the non-negligible correlation…
We demonstrate that a simple phenomenological approach can be used to simulate electronic conduction in molecular wires under thermal effects induced by the surrounding environment. This "Landauer-B\"uttiker's probe technique" can properly…
Molecular electronics is a fascinating area of research with the ability to tune device properties by a chemical tailoring of organic molecules. However, molecular electronics devices often suffer from dispersion and lack of reproducibility…
The non-equilibrium tunnel transport processes are considered in a square lattice of metallic nanogranules embedded into insulating host. Based on a simple model with three possible charging states (+,-, or 0) of a granule and three kinetic…
We investigate the charge-transfer interfaces between metal and redox arylamine molecular films through studying the current-voltage characteristics of single-layer organic diodes with the aid of anode interfacial engineering method. The…
We theoretically investigate the effect of inter-molecular Coulomb interactions on transport through molecular monolayers (or other devices based on a large number of nanoscale conductors connected in parallel). Due to the interactions, the…
This paper presents the current state of mathematical modelling of the electrochemical behaviour of lithium-ion batteries as they are charged and discharged. It reviews the models developed by Newman and co-workers, both in the cases of…
We report the observation in the direct space of the transport of a few thousand charges submitted to a tunable electric field along the surface of a silicon oxide layer. Charges are both deposited and observed using the same Electrostatic…
A new transport regime of photon in two-dimensional photonic crystal near the Dirac point has been demonstrated by exact numerical simulation. In this regime, the conductance of photon is inversely proportional to the thickness of sample,…
In many organic molecules the strong coupling of excess charges to vibrational modes leads to the formation of polarons, i.e., a localized state of a charge carrier and a molecular deformation. Incoherent hopping of polarons along the…
We analyze non-equilibrium current transport in molecular electronic devices, using as an example devices formed by two terphenyl dithiol molecules attached to gold electrodes. Using a first-principles based self-consistent matrix Green's…
As the dimensions of a conductor approach the nano-scale, quantum effects will begin to dominate its behavior. This entails the exciting possibility of controlling the conductance of a device by direct manipulation of the electron wave…
Thin films are gaining ground in photonics and optoelectronics, promising improvements in their efficiency and functionality as well as decreased material usage as compared to bulk technologies. However, proliferation of thin films would…
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…
Understanding of charge transport mechanisms in nanoscale structures is essential for the development of molecular electronic devices. Charge transport through 1D molecular systems connected between two contacts is influenced by several…
The unified 3D phase-field model for the description of the lithium-ion cell as a whole is developed. The model takes into account the realistic distribution of particles in porous electrodes, percolative transport of ions, and the…
Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…
Computational methods are fast becoming an integral part of nanoelectronics design process. With increasing computational power, electron transport simulation methods such as Non-equilibrium Greens function (NEGF) methods now hold promise…