Related papers: Modeling of Nanoscale Devices
We employ Non-equilibrium Green's functions (NEGF) to describe the real-time dynamics of an adsorbate-surface model system exposed to ultrafast laser pulses. For a finite number of electronic orbitals, the system is solved exactly and…
As the characteristic lengths of advanced electronic devices are approaching the atomic scale, ab initio simulation method, with fully consideration of quantum mechanical effects, becomes essential to study the quantum transport phenomenon…
The use of ensemble Monte Carlo (EMC) methods for the simulation of transport in semiconductor devices has become extensive over the past few decades. This method allows for simulation utilizing particles while addressing the full physics…
An efficient implementation of the nonequilibrium Green function (NEGF) method combined with the density functional theory (DFT) using localized pseudo-atomic orbitals (PAOs) is presented for electronic transport calculations of a system…
With recent developments in spintronics, it is now possible to envision spin-driven devices with magnets and interconnects that require a new class of transport models using generalized Fermi functions and currents, each with four…
We derive a general expression for the electron nonequilibrium (NE) distribution function in the context of steady state quantum transport through a two-terminal nanodevice with interaction. The central idea for the use of NE distributions…
In this work, we propose an efficient computational scheme for first-principle quantum transport simulations to evaluate the open-boundary conditions. Its partitioning differentiates from conventional methods in that the contact self-energy…
The coherent quantum effect becomes increasingly important in the heat dissipation bottleneck of semiconductor nanoelectronics with the characteristic size shrinking down to few nano-meters scale nowadays. However, the quantum mechanical…
Since proposed in the 70s, the Non-Equilibrium Green Function (NEGF) method has been recognized as a standard approach to quantum transport simulations. Although it achieves superiority in simulation accuracy, the tremendous computational…
Radiative heat transfer (RHT) at the nanoscale can vastly exceed the far-field blackbody limit due to the tunneling of evanescent waves, a phenomenon traditionally described by fluctuational electrodynamics (FE). While FE has been…
This chapter of "The Oxford Handbook of Nanoscience and Technology: Frontiers and Advances" reviews nonequilibrium Green function (NEGF) approach to modeling spin current generation, transport, and detection in semiconductor nanostructures…
We present novel methods implemented within the non-equilibrium Green function code (NEGF) transiesta based on density functional theory (DFT). Our flexible, next-generation DFT-NEGF code handles devices with one or multiple electrodes…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a short linear wire which is connected to para- and ferromagnetic electrodes. Molecule…
The Non-Equilibrium Green's Function (NEGF) method combined with ab initio calculations has been widely used to study charge transport in molecular junctions. However, the significant computational demands of high-resolution calculations…
With the rapidly increasing integration density and power density in nanoscale electronic devices, the thermal management concerning heat generation and energy harvesting becomes quite crucial. Since phonon is the major heat carrier in…
Quantum transport simulations are essential for understanding and designing nanoelectronic devices, yet the long-standing trade-off between accuracy and computational efficiency has limited their practical applications. We present…
Nonequilibrium Greens function techniques (NEGF) combined with density functional theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nanojunctions in the coherent…
Nanoscale electronic devices are of great interest for all kinds of applications like switching, energy conversion and sensing. The objective of this chapter, however, is not to discuss specific devices or applications. Rather it is to…
This article reviews the application of the non-equilibrium Green's function formalism to the simulation of novel photovoltaic devices utilizing quantum confinement effects in low dimensional absorber structures. It covers well-known…
We discuss the calculation of the carrier mobility in silicon films within the quantum Non-Equilibrium Green's Functions (NEGF) framework. We introduce a new method for the extraction of the carrier mobility that is free from contact…