This article describes a model for Resonant Tunneling Diodes (RTDs) implemented within ATLAS framework. The model is based on a self-consistent solution of Poisson and Non-Equilibrium Green’s Function (NEGF) equations with an effective mass Hamiltonian. Simulation results are presented for generic GaAs and SiGe RTDs.

In this paper, we present the mathematical and implementation details of an ab initio method for calculating spin-polarized quantum transport properties of atomic scale spintronic devices under external bias potential. The method is based on carrying out density functional theory (DFT) within the Keldysh non-equilibrium Green's function (NEGF) formalism to calculate the self-consistent spin den...

By applying tensile local uniaxial strain on 5 nm of drain region and compressive local uniaxial strain on 2.5 nm of source and 2.5 nm of channel regions of graphene nanoribbon tunneling field-effect transistor (GNR-TFET), we propose a new bandgap-engineered (BE) GNR-TFET. Simulation of the suggested device is done based on non-equilibrium Green’s function (NEGF) method by a mode-space approach...

This article describes a model for Resonant Tunneling Diodes (RTDs) implemented within ATLAS framework. The model is based on a self-consistent solution of Poisson and Non-Equilibrium Green’s Function (NEGF) equations with an effective mass Hamiltonian. Simulation results are presented for generic GaAs and SiGe RTDs.

Abstract The paper presents a device simulator for computing transport characteristics from first principles. developed computer program effectively performs large-scale parallel calculation of quasi-one-dimensional quantum in realistic nanoscale devices with thousands atoms the cross section area channel. Our is based on real-space Kohn–Sham Hamiltonian density functional theory and improved n...

The ultrafast hole dynamics triggered by the photoexcitation of molecular targets is a highly correlated process even for those systems, like organic molecules, having weakly ground state. We here provide unifying framework and numerically efficient matrix formulation state-of-the-art non-equilibrium Green's function (NEGF) methods second-Born as well $GW$ $T$-matrix without {\em with} exchange...

A deeper understanding of quantum effects in nano-electronic devices helps to improve the functionality and to develop new device types. The performance of carbon nanotube (CNT) field-effect transistor is studied using the non-equilibrium Green’s function (NEGF) formalism. The effects of elastic and inelastic scattering and the impact of parameters, such as electron–phonon coupling strength and...

We review one of the most versatile theoretical approaches to study time-dependent correlated quantum transport in nano-systems: non-equilibrium Green's function (NEGF) formalism. Within this formalism, can treat, on same footing, inter-particle interactions, external drives and/or perturbations, and coupling baths with a (piece-wise) continuum set degrees freedom. After historical overview the...

The non-equilibrium Green's function (NEGF) formalism provides a sound conceptual basis for the development of atomic level quantum mechanical simulators that will be needed for nanoscale MOS devices of the future. However, this formalism is based on concepts that are unfamiliar to most device physicists and as such remains relatively obscure. In this paper we try to achieve two objectives : (1...

The central computation in atomistic, quantum transport simulation consists in solving the Schrödinger equation several thousand times with non-equilibrium Green’s function (NEGF) equations. In the NEGF formalism, a numerical linear algebra problem is identified related to the computation of a sparse inverse subset of general sparse unsymmetric matrices. The computational challenge consists in ...