Related papers: Quantum and Classical Dynamics of Molecular Scale …
We present a microscopic theory of single-electron tunneling through metallic nanoparticles connected to the electrodes through molecular bridges. It combines the theory of electron transport through molecular junctions with the description…
We provide a broad review of fundamental electronic properties of two-dimensional graphene with the emphasis on density and temperature dependent carrier transport in doped or gated graphene structures. A salient feature of our review is a…
We investigate the effect on molecular transport due to the different structural aspects of metal-molecule interfaces. The example system chosen is the prototypical molecular device formed by sandwiching the phenyl dithiolate molecule (PDT)…
Density functional theory (DFT) modeling of the physisorption of four different types of molecules (toluene, bromine dimmer, water and nitrogen dioxide) over and above graphene ripples has been performed. For all types of molecules changes…
The chapter generalizes results on influence of uniaxial strain and adsorption on the electron states and charge transport or localization in graphene with different configurations of imperfections (point defects): resonant (neutral)…
Electron transport in a graphene quantum well can be analogous to photon transmission in an optical fiber. In this work, we present a detailed theoretical analysis to study the transport characteristics of graphene waveguides under the…
The peculiar nature of electron scattering in graphene is among many exciting theoretical predictions for the physical properties of this material. To investigate electron scattering properties in a graphene plane, we have created a…
An integrated piecewise thermal equilibrium approach based on the first-principles calculation method has been developed to calculate bias dependent electronic structures and current- and differential conductance-voltage characteristics of…
Ab initio calculations of phenyl dithiol connected to Au, Ag, Pd, and Pt electrodes are performed using non-equilibrium Green's functions and density functional theory. For each metal, the properties of the molecular junction are considered…
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…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
This review discusses the electronic properties and the prospective research directions of superconductor-graphene heterostructures. The basic electronic properties of graphene are introduced to highlight the unique possibility of combining…
Based on a tight-binding model and a recursive Green's function technique, spin-depentent ballistic transport through tinny graphene sheets (flakes) is studied. The main interest is focussed on: electrical conductivity, giant…
For investigation of electron transport on the nanoscale, a system possessing a simple to interpret electronic structure is composed of alkane chains bridging two electrodes via end groups; to date the majority of experiments and…
We overview nonequilibrium Green function combined with density functional theory (NEGF-DFT) modeling of independent electron and phonon transport in nanojunctions with applications focused on a new class of thermoelectric devices where a…
In this research work, roll-to-roll chemical vapor deposited graphene device electronic transport properties are benchmarked to elucidate and comprehend mobility degradation in the real-world commercial application of graphene devices.…
The formation of well-defined three-dimensional (3D) redox-active molecular nanostructures at the electrode surfaces may open additional routes to achieve higher conductance in molecular junctions (MJs). We report here experimental and…
Based on the matrix Green's function method combined with hybrid tight-binding / density functional theory, we calculate the conductances of a series of gold-dithiol molecule-gold junctions including benzenedithiol (BDT),…
Molecular-crystalline duality of graphene ensures a tight alliance of its physical and chemical natures, each of which is unique in its own way. The paper examines the physical-chemical harmony and/or confrontation in terms of the molecular…
To assist the design of novel, highly efficient molecular junctions, a deep understanding of the precise charge transport mechanisms through these devices is of prime importance. In the present contribution, we describe a procedure to…