The understanding and modeling of heat transport across nanometer subnanometer gaps, where the distinction between thermal radiation conduction becomes blurred, remains an open question. In this work, we present a three-dimensional atomistic simulation framework by combining molecular dynamics (MD) phonon nonequilibrium Green's function (NEGF) methods. relaxed atomic configuration interaction f...

We have included Shockley-Read-Hall (SRH) generation/recombination in Non-equilibrium Green’s function (NEGF) calculations via a multiphonon relaxation model. The model has been used to study how the presence of defects affects current–voltage characteristics GaAs p-i-n diodes, and an InGaAs tunnel diode. Regarding we show that SRH is responsible for ideality factors approaching theoretical val...

Damle Prashant Subhash Ph D Purdue University May Nanoscale device modeling from MOSFETs to molecules Major Professor Supriyo Datta This thesis presents a rigorous yet practical approach to model quantum transport in nanoscale electronic devices As conventional metal oxide semiconductor devices shrink below the one hundred nanometer regime quantum mechanical e ects are be ginning to play an inc...

Abstract In semi-classical transport, it has become common practice over the past few decades to use ensemble Monte Carlo methods for simulation of transport in semiconductor devices. This method utilizes particles while still addressing full physics within device, leaving computational difficulties computer. More recently, study quantum mechanical effects devices, have important, and been addr...

Based on generalized quantum Langevin equations for the tight-binding wave function amplitudes and lattice displacements, electron and phonon quantum transport are obtained exactly using molecular dynamics (MD) in the ballistic regime. The electron-phonon interactions can be handled with a quasi-classical approximation. Both charge and energy transport and their interplay can be studied. We com...

The use of ensemble Monte Carlo (EMC) methods for the simulation transport in semiconductor devices has become extensive over past few decades. This method allows utilizing particles while addressing full physics within device, leaving computational difficulties to computer. More recently, study quantum mechanical effects devices, which also strongly affect carrier itself, have important. While...