Despite the simplicity of the hexagonal graphene structure formed by carbon atoms, the electronic behavior shows fascinating properties, giving high expectation for the possible applications of graphene in the field. The Graphene Nano-Ribbon Field Effect Transistor (GNRFET) is an emerging technology that received much attention in recent years. In this paper, we investigate the device performan...

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...

A three-dimensional full band simulator for nanowire field-effect transistors (FETs) is presented in this thesis. At the nanometer scale the classical drift-diffusion transport theory reaches its limits; quantum transport (QT) phenomena govern the motion of electrons and holes. The development of a QT simulator requires the assembly of several physical models and the choice of appropriate simpl...

We establish well-defined limits in which the time-dependent electronic currents across a molecular junction subject to a fluctuating environment can be quantitatively captured via the Landauer steady-state approximation. For this, we calculate the exact time-dependent non-equilibrium Green's function (TD-NEGF) current along a model two-site molecular junction, in which the site energies are su...

In modern information technology, as integration density increases rapidly and the dimension of materials reduces to nanoscale, interfacial thermal transport (ITT) has attracted widespread attention of scientists. This review introduces the latest theoretical development in ITT through one-dimensional (1D) atomic junction model to address the thermal transport across an interface. With full con...

Carbon nanotube (CNT) based transistors have been studied in recent years as potential alternatives to CMOS devices because of their capability of near ballistic transport. In this work the non-equilibrium Green’s function (NEGF) formalism is used to perform a comprehensive study of CNT based transistors. The effect of inelastic phonon scattering on the gate-delay time of CNT based transistors ...

We report the results of multi-scale modeling of ultra-narrow graphene nanoribbons (GNRs) that combines atomistic non-equilibrium Green’s function (NEGF) approach with semiclassical mobility modeling. The variability of the transport gap and carrier mobility caused by random edge defects is analyzed. We find that the variability increases as the GNR width is downscaled and that even the minimum...

We have investigated transport properties of higher acenes pentacene and hexacene and compared it with the transport properties of their BN analogues. Charge hopping from one structure to another was investigated through calculations of reorganization energies based on DFT and Marcus semiempiric approach, while the investigation of charge transport along the investigated structures was based on...

Transport properties of sub-5 nm-wide graphene nanoribbons (GNRs) are investigated by using atomistic non-equilibrium Green’s function (NEGF) simulations and semiclassical mobility simulations of large ensembles of randomly generated nanoribbons. Realistic GNRs with dimensions targeting the 12 nm CMOS node are investigated by accounting for edge defects, vacancies and potential fluctuations. Ef...