Adsorption of the toxic gas molecules carbon monoxide (CO), dioxide (CO2) and ammonia (NH3 ) on edge N-doped sawtooth penta-graphene nanoribbons (N:SSPGNRs) was studied using first-principles methods. Basing our study density functional theory (DFT), we investigated adsorption configurations, energy, charge transfer, electronic properties CO-, CO2 - NH3- adsorbed ontoN:SSPGNRs. We found that CO...

We have applied two different simulation models for the stationary carrier transport and optical gain analysis in resonant phonon depopulation THz Quantum Cascade Lasers (QCLs), based on the semiclassical ensemble Monte Carlo (EMC) and fully quantum mechanical non-equilibrium Green’s functions (NEGF) method, respectively. We find in the incoherent regime near and above the threshold current a q...

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...

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 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...

We give nonequilibrium Green's function (NEGF) perspective on thermodynamics formulations for open quantum systems strongly coupled to baths. Scattering approach implying thermodynamic consideration of a super-system (system plus baths) weakly external super-baths is compared with system its analyze both approaches from the NEGF and argue that latter yields possibility formulation consistent dy...