Multiscale simulation approaches are needed in order to address scientific and technological questions in the rapidly developing field of carbon nanotube electronics. In this paper, we describe an effort underway to develop a comprehensive capability for multiscale simulation of carbon nanotube electronics. We focus in this paper on one element of that hierarchy, the simulation of ballistic CNT...

We use a state of the art linux cluster for quantum simulations of nanoscale devices. The simulator nanoMOS2.0 can be accessed through the Purdue University Network Computing Hub (PUNCH) that interoperates with the cluster through the Portable Batch System. NanoMOS2.0 is also modified to speed up the energy integration by distributing the energy grid over several processors. A 88% speed-up is a...

Abstract The transport properties of molecular wire comprising B 40 fullerene are investigated by employing density functional theory (DFT) and non-equilibrium green’s function (NEGF) methodology. quantum is evaluated calculating the states, transmission spectra at various bias voltages, energy spectra, HOMO-LUMO gap, current–voltage curve, pathways. In context to its properties, results show t...

This work investigates quantum transport in symmetrical and asymmetrical borospherene-based molecular junctions with adenine. Adenine is one of the four nucleobases DNA was selected because its excellent properties. The density functional/non-equilibrium Green's function (DFT-NEGF) mathematical approach utilized, which further used to calculate parameters including I–V curve, transmission spect...

In this paper we study the effect of impurity scattering on the performance of a Si gate-all-around nanowire transistors. The non-equilibrium Green function formalism is used in order to describe the carrier transport. Impurity scattering is introduced using two different formalisms, one that considers the impurity potential as a small perturbation by introducing self energies and the other in ...

The electronic behavior of metallic carbon nanotubes under the influence of externally applied electric fields is investigated using the Non-Equilibrium Green’s function method self consistently coupled with three-dimensional (3D) electrostatics. A nearest neighbor tight binding model based on a single pz orbital for constructing the device Hamiltonian is used. The 3D Poisson equation is solved...

Graphene nanoribbons (GNRs) are the most important emerging structures for nanoelectronic and sensor applications. GNRs with perfect lattices have been extensively studied, but fabricated contain lattice defects effect of which on their electronic properties has not studied enough. In this paper, we apply Non-Equilibrium Green's function (NEGF) method combined tight-binding Hamiltonians to inve...

Carbon nanotubes (CNTs) have many interesting properties that make them a focus of research in wide range technological applications. In CNT films, the bottleneck charge transport is typically attributed to higher resistance at junctions, leading electrical characteristics are quite different from individual CNTs. Previous simulations confirm this; however, systematic study across junctions sti...

We present a microscopic model, describing current-driven switching in metallic atomic-size contacts. Applying high current through an contact creates strong electronic nonequilibrium that excites vibrational modes by virtue of the electron-vibration coupling. Using density-functional theory (DFT) combination with Landauer-B\"uttiker for phase-coherent transport, expressed terms Green's functio...

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