Related papers: Identifying contact effects in electronic conducti…
We compute by Density Functional Theory-Non Equilibrium Green Functions Formalism (DFT-NEGFF) the conductance of bulk Si along different crystallographic directions. We find a ceiling value for the intrinsic mobility of bulk silicon of…
Many-body effects on tunneling of electrons in semiconductor nanowhiskers are investigated in a magnetic quantum limit. We consider the system with which bulk and edge states coexist. We show that interaction parameters of edge states are…
The effect of dephasing on electron transport through a benzene molecule is carefully examined using a phenomenological model introduced by B\"{u}ttiker. Within a tight-binding framework all the calculations are performed based on the…
We investigate the effects of lateral interactions on the conductance of two molecules connected in parallel to semi-infinite leads. The method we use combines a Green function approach to quantum transport with density functional theory…
We discuss the general transport properties of superconducting quantum point contacts. We show how these properties can be obtained from a microscopic model using nonequilibrium Green function techniques. For the case of a one-channel…
Electron transport through a diatomic molecular tunnel junction shows wave like interference phenomenon. By using Keldysh non-equilibrium Green's function (NEGF) theory, we have explicitly presented current and differential conductance…
Quantum transport properties through some multilevel quantum dots sandwiched between two metallic contacts are investigated by the use of Green's function technique. Here we do parametric calculations, based on the tight-binding model, to…
We study the nonlinear elastic quantum electronic transport properties of nanoscopic devices using the Nonequilibrium Green's function (NEGF) method. The Green's function method allows us to expand the $I-V$ characteristics of a given…
We study linear electron transport through a molecular wire sandwiched between nanotube leads. We show that the presence of such electrodes strongly influences the calculated conductance. We find that depending on the quality and geometry…
The influence of the charging effects on the transport characteristics of a molecular wire bridging two metallic electrodes in the limit of weak contacts is studied by generalized Breit-Wigner formula. Molecule is modeled as a quantum dot…
We derive a formula for the current through an interacting quantum dot coupled to two supercouducting leads, using the non-equilibrium Green's function formalism. It is shown that the formula takes an especially simple form, when the…
We consider transport through a single N@C60 molecule, weakly coupled to metallic leads. Employing a density-matrix formalism we derive rate equations for the occupation probabilities of many-particle states of the molecule. We calculate…
The properties of graphene-like BC$_6$N semiconductor are studied using density functional theory taking into account the attractive interaction between B and N atoms. In the presence of a strong attractive interaction between B and N…
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…
Molecular electronics on silicon has distinct advantages over its metallic counterpart. We describe a theoretical formalism for transport through semiconductor-molecule heterostructures, combining a semi-empirical treatment of the bulk…
In this thesis we study electron transport through magnetic nanocontacts and nanowires with ab initio quantum transport calculations. The aim is to gain a thorough understanding of the interplay between electrical conduction and magnetism…
We theoretically examine the effect of the coupling of the transport electrons to a vibrational mode of the molecule on the ac linear-response conductance of molecular junctions. Representing the molecule by a single electronic state, we…
Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric…
We report first principles analysis of electron-phonon coupling in molecular devices under external bias voltage and during current flow. Our theory and computational framework are based carrying out density functional theory within the…
The conductance through a quantum point contact created by a sharp and hard metal tip on the graphite surface has features which to our knowledge have not been encountered so far in metal contacts or in nanowires. In this paper we first…