Related papers: First-principles study on electron field emission …
We introduce a new simplified method for computing the electron field emission current in short carbon nanotubes using ab-initio computation in periodic simulation cells. We computed the evolution of the wave functions using Time-Dependent…
We have modeled transport properties of nanostructures using the Green's function method within the framework of the density-functional theory. The scheme is computationally demanding so that numerical methods have to be chosen carefully. A…
The theoretical description of materials' properties driven out of equilibrium has important consequences in various fields such as semiconductor spintronics, nonlinear optics, continuous and discrete quantum information science and…
In this work we combine density functional theory and quantum transport calculations to study the influence of atomic--scale defects on the work function and field emission characteristics of metal surfaces. We develop a general methodology…
Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…
High resolution molecular dynamics simulations with full Coulomb interactions of electrons are used to investigate field emission in planar nanodiodes. The effects of space charge and emitter radius are examined and compared to previous…
Electron field emission characteristics of individual multiwalled carbon nanotubes have been investigated by a piezoelectric nanomanipulation system operating inside a scanning electron microscopy chamber. The experimental setup ensures a…
The paper reports on top-down nanofabricated Ni3Si2 nanowires and tests of their electron field emission capabilities. The results include low turn on electric field, moderate work function, and the field enhancement factor, customizable…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
We report on the application of Atomic Force Microscopy (AFM) for studying the Field Emission (FE) properties of a dense array of long and vertically quasi-aligned multi-walled carbon nanotubes grown by catalytic Chemical Vapor Deposition…
We use the effective-mass approximation and the density-functional theory with the local-density approximation for modeling two-dimensional nano-structures connected phase-coherently to two infinite leads. Using the non-equilibrium Green's…
The field electron emission current from graphene is calculated analytically on a semiclassical model. The unique electronic energy band structure of graphene and the field penetration in the edge from which the electrons emit have been…
We investigate the field emission properties of nitrogenated and boronated carbon nanotubes using time-dependent density functional theory, were the wave function propagation is performed using the Crank-Nicholson algorithm. We extract the…
Electron emission from nanometric size emitters becomes of increasing interest due to its involvement to sharp electron sources, vacuum breakdown phenomena and various other vacuum nanoelectronics applications. The most commonly used…
Nonequilibrium electron dynamics in solids is an important subject from both fundamental and technological points of view. The recent development of laser technology has enabled us to study ultrafast electron dynamics in the time domain.…
Recent advancements in nanofabrication have enabled the creation of vacuum electronic devices with nanoscale free space gaps. These nanoelectronic devices promise the benefits of cold-field emission and transport through free-space, such as…
We present a generalized approach for computing electron conductance and I-V characteristics in multiterminal junctions from first-principles. Within the framework of Keldysh theory, electron transmission is evaluated employing an O(N)…
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…
We present a plane wave/pseudopotential implementation of the method to calculate electron transport properties of nanostructures. The conductance is calculated via the Landauer formula within formalism of Green's functions. Nonorthogonal…
A combination of ab initio simulations and linear-scaling Green's functions techniques is used to analyze the transport properties of long (up to one micron) carbon nanotubes with realistic disorder. The energetics and the influence of…