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...

The performance of field effect transistors comprised of a zigzag graphene nanoribbon that is symmetrically doped with boron nitride (BN) as a channel material, is numerically studied for the first time. The device merit for digital applications is investigated in terms of the on-, the off- and the on/off-current ratio. Due to the strong effect of the substrate roughness on the performance of g...

In this article, a new structure is presented for MOS (Metal Oxide Semiconductor)-like junctionless carbon nanotube field effect transistor (MOS-like J-CNTFET), in which dual material gate with different work-functions are used. In the aforementioned structure, the size of the gates near the source and the drain are 14 and 6 nm, respectively, and the work-functions are equal and 0.5 eV less tha...

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 electrical characteristics of various kinds of multiple-gate silicon nanowire transistors (SNWT) with the channel length equal to 7 nm are compared. A fully ballistic quantum mechanical transport approach based on NEGF was employed to analyses electrical characteristics of rectangular and cylindrical silicon nanowire transistors as well as a Double gate MOS FET. A double gate, tri...

We present a rigorous and computationally efficient method to do a parameter-free analysis of molecular wires connected to contacts. The self-consistent field approach is coupled with Non-equilibrium Green’s Function (NEGF) formalism to describe electronic transport under an applied bias. Standard quantum chemistry software is used to calculate the self-consistent field using density functional...

In this paper, we investigate dissipation in molecular electronic devices. Dissipation is a crucial quantity which determines the stability and heating of the junction. Moreover, several experimental techniques which use inelastically scattered electrons as probes to investigate the geometry in the junction are becoming fundamental in the field. In order to describe such physical effects, a non...

The non-equilibrium Green’s function (NEGF) formalism provides a sound conceptual basis for the devlopment of atomic-level quantum mechanical simulators that will be needed for nanoscale devices of the future. However, this formalism is based on concepts that are unfamiliar to most device physicists and chemists and as such remains relatively obscure. In this paper we try to achieve two objecti...

This tutorial article presents a ‘bottom-up’ view of electrical resistance starting from something really small, like a molecule, and then discussing the issues that arise as we move to bigger conductors. Remarkably, no serious quantum mechanics is needed to understand electrical conduction through something really small, except for unusual things like the Kondo effect that are seen only for a ...

An atomistic full-band quantum transport simulator has been developed to study threedimensional Si nanowire field-effect transistors (FETs) in the presence of electron-phonon scattering. The Non-equilibrium Green’s Function (NEGF) formalism is solved in a nearest-neighbor sp3d5s∗ tight-binding basis. The scattering self-energies are derived in the self-consistent Born approximation to inelastic...