With the rapidly increasing integration density and power in nanoscale electronic devices, thermal management concerning heat generation energy harvesting becomes quite crucial. Since phonon is major carrier semiconductors, transport due to phonons mesoscopic systems has attracted much attention. In quantum studies, nonequilibrium Green’s function (NEGF) method a versatile powerful tool that be...

In a recent Letter [Balzer \textit{et al.}, Phys. Rev. Lett. \textbf{121}, 267602 (2018)] it was demonstrated that ions impacting correlated graphene cluster can excite strongly nonequilibrium states. particular, this lead to an enhanced population of bound pairs electrons with opposite spin -- doublons where the doublon number be increased via multiple ion impacts. These predictions were made ...

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...

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...

As device dimensions shrink to the order of nanometres, quantum effects such as confinement and tunnelling start to play a significant role. Quantum confinement shifts the threshold voltage, and the leakage increases due to band-toband, source-to-drain and gate tunnelling. Such effects will have a strong impact on the performance of nanowire transistors actively researched at present as a possi...

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...

In this thesis electronic transport through nanoscale devices is modeled by means of quantum physics. Moving from ballistic transport towards a detailed description of electron-phonon scattering, the used formalism changes from wave functions to the non-equilibrium Green’s functions (NEGF). The simulation framework consists of the quantum mechnical simulator SIMNAD, which was developed at the I...

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...