In this dissertation, the surface interactions of fluorine were studied during atomic layer deposition (ALD) and atomic layer etching (ALE) of wide band gap materials. To enable this research two high vacuum reactors were designed and constructed for thermal and plasma enhanced ALD and ALE, and they were equipped for in-situ process monitoring. Fluorine surface interactions were first studied in a comparison of thermal and plasma enhanced ALD (TALD and PEALD) of AlF3 thin films prepared using hydrogen fluoride (HF), trimethylaluminum (TMA), and H2-plasma. The ALD AlF3 films were compared ¬in-situ using ellipsometry and X-ray photoelectron spectroscopy (XPS). Ellipsometry showed a growth rate of 1.1 Å/ cycle and 0.7 Å/ cycle, at 100°C, for the TALD and PEALD AlF3 processes, respectively. XPS indicated the presence of Al-rich clusters within the PEALD film. The formation of the Al-rich clusters is thought to originate during the H2-plasma step of the PEALD process. The Al-rich clusters were not detected in the TALD AlF3 films. This study provided valuable insight on the role of fluorine in an ALD process. Reactive ion etching is a common dry chemical etch process for fabricating GaN devices. However, the use of ions can induce various defects, which can degrade device performance. The development of low-damage post etch processes are essential for mitigating plasma induced damage. As such, two multistep ALE methods were implemented for GaN based on oxidation, fluorination, and ligand exchange. First, GaN surfaces were oxidized using either water vapor or O2-plasma exposures to produce a thin oxide layer. The oxide layer was addressed using alternating exposures of HF and TMG, which etch Ga2O3 films. Each ALE process was characterized using in-situ using ellipsometry and XPS and ex-situ transmission electron microscopy (TEM). XPS indicated F and O impurities remained on the etched surfaces. Ellipsometry and TEM showed a slight reduction in thickness. The very low ALE rate was interpreted as the inability of the Ga2O3 ALE process to fluorinate the ordered surface oxide on GaN (0001). Overall, these results indicate HF is effective for the ALD of metal fluorides and the ALE of metal oxides.

The advent of silicon, germanium, narrow-gap III-V materials, and later the wide bandgap (WBG) semiconductors, and their subsequent revolution and enrichment of daily life begs the question: what is the next generation of semiconductor electronics poised to look like? Ultrawide bandgap (UWBG) semiconductors are the class of semiconducting materials that possess an electronic bandgap (EG) greater than that of gallium nitride (GaN), which is 3.4 eV. They currently consist of beta-phase gallium oxide (β-Ga2O3 ; EG = 4.6–4.9 eV), diamond (EG = 5.5 eV), aluminum nitride (AlN; EG =6.2 eV), cubic boron nitride (BN; EG = 6.4 eV), and other materials hitherto undiscovered. Such a strong emphasis is placed on the semiconductor bandgap because so many relevant electronic performance properties scale positively with the bandgap. Where power electronics is concerned, the Baliga's Figure of Merit (BFOM) quantifies how much voltage a device can block in the off state and how high its conductivity is in the on state. The BFOM has a sixth-order dependence on the bandgap. The UWBG class of semiconductors also possess the potential for higher switching efficiencies and power densities and better suitability for deep-UV and RF optoelectronics. Many UWBG materials have very tight atomic lattices and high displacement energies, which makes them suitable for extreme applications such as radiation-harsh environments commonly found in military, industrial, and outer space applications. In addition, the UWBG materials also show promise for applications in quantum information sciences. For all the inherent promise and burgeoning research efforts, key breakthroughs in UWBG research have only occurred as recently as within the last two to three decades, making them extremely immature in comparison with the well-known WBG materials and others before them. In particular, AlN suffers from a lack of wide availability of low-cost, highquality substrates, a stark contrast to β-Ga2O3, which is now readily commercially available. In order to realize more efficient and varied devices on the relatively nascent UWBG materials platform, a deeper understanding of the various devices and physics is necessary. The following thesis focuses on the UWBG materials AlN and β-Ga2O3, overlooking radiation studies, a novel device heterojunction, and electronic defect study.

Wurtzite (B, Ga, Al) N semiconductors, especially (Ga, Al) N material systems, demonstrate immense promises to boost the economic growth in the semiconductor industry that is approaching the end of Moore’s law. At the material level, their high electric field strength, high saturation velocity, and unique heterojunction polarization charge have enabled tremendous potentials for high power, high frequency, and photonic applications. With the availability of large-area bulk GaN substrates and high-quality epilayer on foreign substrates, the power conversion applications of GaN are now at the cusp of commercialization.Despite these encouraging advances, there remain two critical hurdles in GaN-based technology: selective area doping and hole-based p-channel devices. Current selective area doping methods are still immature and lead to low-quality lateral p-n junctions, which prevent the realization of advanced power transistors and rectifiers. The missing of hole-based p-channel devices hinders the development of GaN complementary integrated circuits. This thesis comprehensively studied these challenges. The first part (chapter 2) researched the selective area doping by etch-then-regrow. A GaN-based vertical-channel junction field-effect transistors (VC-JFETs) was experimentally demonstrated by blanket regrowth and self-planarization. The devices’ electrical performances were characterized to understand the regrowth quality. The non-ideal factors during p-GaN regrowth were also discussed. The second part (chapter 3-5) systematically studied the application of the hydrogen plasma treatment process to change the p-GaN properties selectively. A novel GaN-based metal-insulator-semiconductor junction was demonstrated. Then a novel edge termination design with avalanche breakdown capability achieved in GaN power rectifiers is proposed. The last part (Chapter 6) demonstrated a GaN-based p-channel heterojunction field-effect transistor, with record low leakage, subthreshold swing, and a record high on/off ratio. In the end, some outlook and future work have also been proposed. Although in infancy, the demonstrated etch-then-regrow and the hydrogen plasma treatment methods have the potential to ultimately solve the challenges in GaN and benefit the development of the wide-ultra-wide bandgap industry, technology, and society.

The quest to find efficient algorithms to numerically solve differential equations isubiquitous in all branches of computational science. A natural approach to address
this problem is to try all possible algorithms to solve the differential equation and
choose the one that is satisfactory to one's needs. However, the vast variety of algorithms
in place makes this an extremely time consuming task. Additionally, even
after choosing the algorithm to be used, the style of programming is not guaranteed
to result in the most efficient algorithm. This thesis attempts to address the same
problem but pertinent to the field of computational nanoelectronics, by using PETSc
linear solver and SLEPc eigenvalue solver packages to efficiently solve Schrödinger
and Poisson equations self-consistently.
In this work, quasi 1D nanowire fabricated in the GaN material system is considered
as a prototypical example. Special attention is placed on the proper description
of the heterostructure device, the polarization charges and accurate treatment of the
free surfaces. Simulation results are presented for the conduction band profiles, the
electron density and the energy eigenvalues/eigenvectors of the occupied sub-bands
for this quasi 1D nanowire. The simulation results suggest that the solver is very
efficient and can be successfully used for the analysis of any device with two dimensional
confinement. The tool is ported on www.nanoHUB.org and as such is freely
available.

Advanced and mature computer simulation methods exist in fluid dynamics, elec-

tromagnetics, semiconductors, chemical transport, and even chemical and material

electronic structure. However, few general or accurate methods have been developed

for quantum photonic devices. Here, a novel approach utilizing phase-space quantum

mechanics is developed to model photon transport in ring resonators, a form of en-

tangled pair source. The key features the model needs to illustrate are the emergence

of non-classicality and entanglement between photons due to nonlinear effects in the

ring. The quantum trajectory method is subsequently demonstrated on a sequence

of elementary models and multiple aspects of the ring resonator itself.

Positron emission tomography (PET) is a non-invasive molecular imaging technique widely used for the quantification of physiological and biochemical processes in preclinical and clinical research. Due to its fundamental role in the health care system, there is a constant need for improvement and optimization of its scanner systems and protocols leading to a dedicated active area of research for PET. (Geant4 Application for Tomographic Emission (GATE) is a simulation platform designed to model and analyze a medical device. Monte Carlo simulations are essential tools to assist in optimizing the data acquisition protocols or in evaluating the correction methods for improved image quantification. Using GATE along with Customizable and Advanced Software for Tomographic Reconstruction (CASToR), provides a link to reconstruct the images.

The goal of this thesis is to learn PET systems that involve Monte Carlo methods, GATE software, CASToR software to model, simulate and analyze PET systems using three clinical PET systems as a template. Fluorine-18 radioisotope source is used to perform measurements on the modeled PET systems. Parameters such as scatter-fraction, random-fraction, sensitivity, count rate performance, signal to noise ratio (SNR), and time of flight (ToF) are analyzed to determine the performance of the systems. Also, the simulated data are provided as input to CASToR software and Amide's a Medical Image Data Examiner (AMIDE) tool to obtain the reconstructed images which are used to analyze the reconstruction capability of the simulated models. The Biograph Vision PET model has high sensitivity (11.159 cps/MBq) and SNR (12.556) while the Ultra-High Resolution (UHR) PET model has high resolution of the reconstructed image.

A model of self-heating is incorporated into a Cellular Monte Carlo (CMC) particle-based device simulator through the solution of an energy balance equation (EBE) for phonons. The EBE self-consistently couples charge and heat transport in the simulation through a novel approach to computing the heat generation rate in the device under study. First, the moments of the Boltzmann Transport equation (BTE) are discussed, and subsequently the EBE of for phonons is derived. Subsequently, several tests are performed to verify the applicability and accuracy of a nonlinear iterative method for the solution of the EBE in the presence of convective boundary conditions, as compared to a finite element analysis solver as well as using the Kirchhoff transformation. The coupled electrothermal characterization of a GaN/AlGaN high electron mobility transistor (HEMT) is then performed, and the effects of non-ideal interfaces and boundary conditions are studied.



The proposed thermal model is then applied to a novel $\Pi$-gate architecture which has been suggested to reduce hot electron generation in the device, compared to the conventional T-gate. Additionally, small signal ac simulations are performed for the determination of cutoff frequencies using the thermal model as well.

Finally, further extensions of the CMC algorithm used in this work are discussed, including 1) higher-order moments of the phonon BTE, 2) coupling to phonon Monte Carlo simulations, and 3) application to other large-bandgap, and therefore high-power, materials such as diamond.

This dissertation explores thermal effects and electrical characteristics in metal-oxide-semiconductor field effect transistor (MOSFET) devices and circuits using a multiscale dual-carrier approach. Simulating electron and hole transport with carrier-phonon interactions for thermal transport allows for the study of complementary logic circuits with device level accuracy in electrical characteristics and thermal effects. The electrical model is comprised of an ensemble Monte Carlo solution to the Boltzmann Transport Equation coupled with an iterative solution to two-dimensional (2D) Poisson’s equation. The thermal model solves the energy balance equations accounting for carrier-phonon and phonon-phonon interactions. Modeling of circuit behavior uses parametric iteration to ensure current and voltage continuity. This allows for modeling of device behavior, analyzing circuit performance, and understanding thermal effects.

The coupled electro-thermal approach, initially developed for individual n-channel MOSFET (NMOS) devices, now allows multiple devices in tandem providing a platform for better comparison with heater-sensor experiments. The latest electro-thermal solver allows simulation of multiple NMOS and p-channel MOSFET (PMOS) devices, providing a platform for the study of complementary MOSFET (CMOS) circuit behavior. Modeling PMOS devices necessitates the inclusion of hole transport and hole-phonon interactions. The analysis of CMOS circuits uses the electro-thermal device simulation methodology alongside parametric iteration to ensure current continuity. Simulating a CMOS inverter and analyzing the extracted voltage transfer characteristics verifies the efficacy of this methodology. This work demonstrates the effectiveness of the dual-carrier electro-thermal solver in simulating thermal effects in CMOS circuits.

Semiconductor devices often face reliability issues due to their operational con-

ditions causing performance degradation over time. One of the root causes of such

degradation is due to point defect dynamics and time dependent changes in their

chemical nature. Previously developed Unified Solver was successful in explaining

the copper (Cu) metastability issues in cadmium telluride (CdTe) solar cells. The

point defect formalism employed there could not be extended to chlorine or arsenic

due to numerical instabilities with the dopant chemical reactions. To overcome these

shortcomings, an advanced version of the Unified Solver called PVRD-FASP tool was

developed. This dissertation presents details about PVRD-FASP tool, the theoretical

framework for point defect chemical formalism, challenges faced with numerical al-

gorithms, improvements for the user interface, application and/or validation of the

tool with carefully chosen simulations, and open source availability of the tool for the

scientific community.

Treating point defects and charge carriers on an equal footing in the new formalism

allows to incorporate chemical reaction rate term as generation-recombination(G-R)

term in continuity equation. Due to the stiff differential equations involved, a reaction

solver based on forward Euler method with Newton step is proposed in this work.

The Jacobian required for Newton step is analytically calculated in an elegant way

improving speed, stability and accuracy of the tool. A novel non-linear correction

scheme is proposed and implemented to resolve charge conservation issue.

The proposed formalism is validated in 0-D with time evolution of free carriers

simulation and with doping limits of Cu in CdTe simulation. Excellent agreement of

light JV curves calculated with PVRD-FASP and Silvaco Atlas tool for a 1-D CdTe

solar cell validates reaction formalism and tool accuracy. A closer match with the Cu

SIMS profiles of Cu activated CdTe samples at four different anneal recipes to the

simulation results show practical applicability. A 1D simulation of full stack CdTe

device with Cu activation at 350C 3min anneal recipe and light JV curve simulation

demonstrates the tool capabilities in performing process and device simulations. CdTe

device simulation for understanding differences between traps and recombination

centers in grain boundaries demonstrate 2D capabilities.

Gallium Nitride (GaN) based Current Aperture Vertical Electron Transistors (CAVETs) present many appealing qualities for applications in high power, high frequency devices. The wide bandgap, high carrier velocity of GaN make it ideal for withstanding high electric fields and supporting large currents. The vertical topology of the CAVET allows for more efficient die area utilization, breakdown scaling with the height of the device, and burying high electric fields in the bulk where they will not charge interface states that can lead to current collapse at higher frequency.

Though GaN CAVETs are promising new devices, they are expensive to develop due to new or exotic materials and processing steps. As a result, the accurate simulation of GaN CAVETs has become critical to the development of new devices. Using Silvaco Atlas 5.24.1.R, best practices were developed for GaN CAVET simulation by recreating the structure and results of the pGaN insulated gate CAVET presented in chapter 3 of [8].

From the results it was concluded that the best simulation setup for transfer characteristics, output characteristics, and breakdown included the following. For methods, the use of Gummel, Block, Newton, and Trap. For models, SRH, Fermi, Auger, and impact selb. For mobility, the use of GANSAT and manually specified saturation velocity and mobility (based on doping concentration). Additionally, parametric sweeps showed that, of those tested, critical CAVET parameters included channel mobility (and thus doping), channel thickness, Current Blocking Layer (CBL) doping, gate overlap, and aperture width in rectangular devices or diameter in cylindrical devices.