Related papers: Novel time-saving first-principles calculation met…
Scaling of semiconductor devices has reached a stage where it has become absolutely imperative to consider the quantum mechanical aspects of transport in these ultra small devices. In these simulations, often one excludes a rigorous band…
Multishell helical gold nanowires (HGNs) suspended between semi-infinite electrodes are found to exhibit peculiar electron-conduction properties by first-principles calculations based on the density functional theory. Our results that the…
The quantum transport properties of the ultrathin silver nanowires are investigated. For a perfect crystalline nanowire with four atoms per unit cell, three conduction channels are found, corresponding to three $s$ bands crossing the Fermi…
Electronic and transport properties of a short Ni nanowire suspended between two semi-infinite ferromagnetic Ni leads are explored in the framework of density-functional theory. The spin-dependent ballistic conductance of the nanowire is…
We consider a new type of cooling mechanism for a suspended nanowire acting as a weak link between two superconductive electrodes. By applying a bias voltage over the system, we show that the system can be viewed as a refrigerator for the…
The current carried by a material subject to an electric field is microscopically inhomogeneous and can be modelled using scattering theory, in which electrons undergo collisions with the microscopic objects they encounter. We herein…
We present a method to analyze the results of first-principles based calculations of electronic currents including inelastic electron-phonon effects. This method allows us to determine the electronic and vibrational symmeties in play, and…
We describe a first-principles method for calculating electronic structure, vibrational modes and frequencies, electron-phonon couplings, and inelastic electron transport properties of an atomic-scale device bridging two metallic contacts…
We employ the Wigner function formalism to simulate partially coherent, dissipative electron transport in biased semiconductor superlattices. We introduce a model collision integral with terms that describe energy dissipation, momentum…
We present a first-principles numerical implementation of Landauer formalism for electrical transport in nanostructures characterized down to the atomic level. The novelty and interest of our method lies essentially on two facts. First of…
The evolution of the structure and conductance of an Al nanowire subject to a tensile stress has been studied by first-principles total-energy simulations. Our calculations show the correlation between discontinuous changes in the force…
We analyze the short-time behavior of the heat and charge currents through nanoscale conductors exposed to a temperature gradient. To this end, we employ Luttinger's thermomechanical potential to simulate a sudden change of temperature at…
The scattering effects are studied in nanometer-scaled double-gate MOSFET, using Monte Carlo simulation. The non-equilibrium transport in the channel is analyzed with the help of the spectroscopy of the number of scatterings experienced by…
Understanding the movement of charge within organic semiconducting films is crucial for applications in photo-voltaics and flexible electronics. We study the sensitivity of the electrical conductance of a silicon nanowire to changes of…
A brief review of the nanoscale free-electron model of metal nanowires is presented. This continuum description of metal nanostructures allows for a unified treatment of cohesive and conducting properties. Conductance channels act as…
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…
This thesis is dedicated to the synthesis, characterization and the study of electrical transport through metal nanowires and nanotubes. The metal nanowires(Ni, Cu) and nanotubes(Cu) are synthesised by electrochemical deposition in…
Density functional theory and molecular dynamics simulations have been used to optimize the structure of nanowires of SiO2. The starting structures were based on b-cristobalite, orthotridymite, b-tridymite, and rutile crystals. The analysis…
We have constructed a lattice Wigner-Weyl code that generalizes the Buot-Jensen algorithm to the calculation of electron transport in two-dimensional circular-cylindrically symmetric structures, where the Wigner function equation is solved…
Using computer simulations, we have studied the percolation and the electrical conductance of two-dimensional, random percolating networks of curved, zero-width metallic nanowires. We mimicked the curved nanowires using circular arcs. The…