In this work, experimental photonic power converter (PPC) design, fabrication and characterization has been used, along with electrical and optical modeling, to study theoretical efficiency limits of monochromatic photovoltaic (PV) energy conversion due to photon recycling. The back-surface reflectance of a photovoltaic (PV) cell is known to strongly influence external radiative efficiency, a photon recycling metric (ERE), especially when reflectance is close to 100 %. Considering a perfect back reflector, an upper PV cell efficiency limit of 70.9 % and 85 % is calculated for 870.7 nm illumination at an intensity that would generate 32 mA/cm2 (1-sun) and 100 A/cm2 (3125-sun eq) photocurrent, respectively. However, when realistic non-idealities are introduced, ideal efficiency can drop by 21 % for both cases as long as the series resistivity for cells under high intensity illumination is limited to 1 mΩ cm^2. This presents a challenge for photonic energy conversion technology where high intensity lasers are typically used to deliver power to equipment from remote locations. This work discusses ways to provide reflectance enhancement while allowing sufficient current flow at the back surface. One way to do this is to use a planar transparent conductive oxide and reflective metal at the back surface. This work measures and compares the back-surface reflectance of IZO/Ag to standard reflective/conductive materials such as Au and Ag. A comparison between cells with the highest V_OC for cells processed with Au and IZO/Ag as reflective back contacts show that the V_OC for the IZO/Ag cell outperforms that of the Au cell by 6.6 mV measuring V_OC=1.071 V with a cell efficiency of 51.0 % at 780 nm LED illumination. Efficiency calculations extrapolated to other monochromatic light sources identified 841 nm as the optimal wavelength for the IZO/Ag cells with a projected efficiency of η_cell=55.5 % for incident intensity corresponding to 1-sun photocurrent. With the fill factors comparable between the cell types, at least at intensities near 1-sun equivalent photocurrent, the IZO/Ag reflective back contact design demonstrates benefits from photon recycling while not sacrificing voltage drop due to series resistance compared to cells with a standard Au back contact.

Diamond as a wide-bandgap (WBG) semiconductor material has distinct advantages for power electronics applications over Si and other WBG materials due to its high critical electric field (> 10 MV/cm), high electron and hole mobility (??=4500 cm2/V-s, ??=3800 cm2/V-s), high thermal conductivity (~22 W/cm-K) and large bandgap (5.47 eV). Owing to its remarkable properties, the application space of WBG materials has widened into areas requiring very high current, operating voltage and temperature. Remarkable progress has been made in demonstrating high breakdown voltage (>10 kV), ultra-high current density (> 100 kA/cm2) and ultra-high temperature (~1000oC) diamond devices, giving further evidence of diamond’s huge potential. However, despite the great success, fabricated diamond devices have not yet delivered diamond’s true potential. Some of the main reasons are high dopant activation energies, substantial bulk defect and trap densities, high contact resistance, and high leakage currents. A lack of complete understanding of the diamond specific device physics also impedes the progress in correct design approaches. The main three research focuses of this work are high power, high frequency and high temperature. Through the design, fabrication, testing, analysis and modeling of diamond p-i-n and Schottky diodes a milestone in diamond research is achieved and gain important theoretical understanding. In particular, a record highest current density in diamond diodes of ~116 kA/cm2 is demonstrated, RF characterization of diamond diodes is performed from 0.1 GHz to 25 GHz and diamond diodes are successfully tested in extreme environments of 500oC and ~93 bar of CO2 pressure. Theoretical models are constructed analytically and inii Silvaco ATLAS including incomplete ionization and hopping mobility to explain space charge limited current phenomenon, effects of traps and Mott-Gurney dominated diode ???. A new interpretation of the Baliga figure of merit for WBG materials is also formulated and a new cubic relationship between ??? and breakdown voltage is established. Through Silvaco ATLAS modeling, predictions on the power limitation of diamond diodes in receiver-protector circuits is made and a range of self-heating effects is established. Poole-Frenkel emission and hopping conduction models are also utilized to analyze high temperature (500oC) leakage behavior of diamond diodes. Finally, diamond JFET simulations are performed and designs are proposed for high temperature – extreme environment applications.

The goal of this research work is to develop an understanding as well as modelling thermal effects in Si based nano-scale devices using a multiscale simulator tool. This tool has been developed within the research group at Arizona State University led by Professor Dr. Dragica Vasileska. Another research group, headed by Professor Dr. Thornton, also at Arizona State University, provided support with software tools, by not only laying out the physical experimental device, but also provided experimental data to verify the correctness and accuracy of the developed simulation tool. The tool consists of three separate but conjoined modules at different scales of representation. 1) A particle based, ensemble Monte Carlo (MC) simulation tool, which, in the long-time (electronic motion) limit, solves the Boltzmann transport equation (BTE) for electrons, coupled with an iterative solution to a two-dimensional (2D) Poisson’s equation, at the base device level. 2) Another device level thermal modeling tool which solves the energy balance equations accounting for carrier-phonon and phonon-phonon interactions and is integrated with the MC tool. 3) Lastly, a commercial technology computer aided design (TCAD) software, Silvaco is employed to incorporate the results from the above two tools to a circuit level, common-source dual-transistor circuit, where one of the devices acts a heater and the other as a sensor, to study the impacts of thermal heating. The results from this tool are fed back to the previous device level tools to iterate on, until a stable, unified electro-thermal equilibrium/result is obtained. This coupled electro-thermal approach was originally developed for an individual n-channel MOSFET (NMOS) device by Prof. Katerina Raleva and was extended to allow for multiple devices in tandem, thereby providing a platform for better and more accurate modeling of device behavior, analyzing circuit performance, and understanding thermal effects. Simulating this dual device circuit and analyzing the extracted voltage transfer and output characteristics verifies the efficacy of this methodology as the results obtained from this multi-scale, electro-thermal simulator tool, are found to be in good general agreement with the experimental data.

4H-SiC has been widely used in many applications. All of these benefit from its extremely high critical electric field and good electron mobility. For example, 4H-SiC possesses a critical field ten times higher than that of Si, which allows high-voltage blocking layers composed of 4H-SiC to be approximately a tenth the thickness of a comparable Si device. This, in turn, reduces the device on-resistance and power losses while maintaining the same high blocking capability.

Unfortunately, commercial TCAD tools like Sentaurus and Silvaco Atlas are based on the effective mass approximation, while most 4H-SiC devices are not operated under low electric field, so the parabolic-like band approximation does not hold anymore. Hence, to get more accurate and reliable simulation results, full-band analysis is needed. The first step in the development of a full-band device simulator is the calculation of the band structure. In this work, the empirical pseudopotential method (EPM) is adopted. The next task in the sequence is the calculation of the scattering rates. Acoustic, non-polar optical phonon, polar optical phonon and Coulomb scattering are considered. Coulomb scattering is treated in real space using the particle-particle-particle-mesh (P3M) approach. The third task is coupling the bulk full-band solver with a 3D Poisson equation solver to generate a full-band device simulator.

For proof-of-concept of the methodology adopted here, a 3D resistor is simulated first. From the resistor simulations, the low-field electron mobility dependence upon Coulomb scattering in 4H-SiC devices is extracted. The simulated mobility results agree very well with available experimental data. Next, a 3D VDMOS is simulated. The nature of the physical processes occurring in both steady-state and transient conditions are revealed for the two generations of 3D VDMOS devices being considered in the study.

Due to its comprehensive nature, the developed tool serves as a basis for future investigation of 4H-SiC power devices.

Silicon photonic technology continues to dominate the solar industry driven by steady improvement in device and module efficiencies. Currently, the world record conversion efficiency (~26.6%) for single junction silicon solar cell technologies is held by silicon heterojunction (SHJ) solar cells based on hydrogenated amorphous silicon (a-Si:H) and crystalline silicon (c-Si). These solar cells utilize the concept of carrier selective contacts to improve device efficiencies. A carrier selective contact is designed to optimize the collection of majority carriers while blocking the collection of minority carriers. In the case of SHJ cells, a thin intrinsic a-Si:H layer provides crucial passivation between doped a-Si:H and the c-Si absorber that is required to create a high efficiency cell. There has been much debate regarding the role of the intrinsic a-Si:H passivation layer on the transport of photogenerated carriers, and its role in optimizing device performance. In this work, a multiscale model is presented which utilizes different simulation methodologies to study interfacial transport across the intrinsic a-Si:H/c-Si heterointerface and through the a-Si:H passivation layer. In particular, an ensemble Monte Carlo simulator was developed to study high field behavior of photogenerated carriers at the intrinsic a-Si:H/c-Si heterointerface, a kinetic Monte Carlo program was used to study transport of photogenerated carriers across the intrinsic a-Si:H passivation layer, and a drift-diffusion model was developed to model the behavior in the quasi-neutral regions of the solar cell. This work reports de-coupled and self-consistent simulations to fully understand the role and effect of transport across the a-Si:H passivation layer in silicon heterojunction solar cells, and relates this to overall solar cell device performance.

Semiconductor nanostructures are promising building blocks for light management in thin silicon solar cells and silicon-based tandems due their tunable optical properties. The present dissertation is organized along three main research areas: (1) characterization and modeling of III-V nanowires as active elements of solar cell tandems, (2) modeling of silicon nanopillars for reduced optical losses in ultra-thin silicon solar cells, and (3) characterization and modeling of nanoparticle-based optical coatings for light management.

First, the recombination mechanisms in polytype GaAs nanowires are studied through photoluminescence measurements coupled with rate equation analysis. When photons are absorbed in polytype nanowires, electrons and holes quickly thermalize to the band-edges of the zinc-blende and wurtzite phases, recombining indirectly in space across the type-II offset. Using a rate equation model, different configurations of polytype defects along the nanowire are investigated, which compare well with experiment considering spatially indirect recombination between different polytypes, and defect-related recombination due to twin planes and other defects. The presented analysis is a path towards predicting the performance of nanowire-based solar cells.

Following this topic, the optical mechanisms in silicon nanopillar arrays are investigated using full-wave optical simulations in comparison to measured reflectance data. The simulated electric field energy density profiles are used to elucidate the mechanisms contributing to the reduced front surface reflectance. Strong forward scattering and resonant absorption are observed for shorter- and longer- aspect ratio nanopillars, respectively, with the sub-wavelength periodicity causing additional diffraction. Their potential for light-trapping is investigated using full-wave optical simulation of an ultra-thin nanostructured substrate, where the conventional light-trapping limit is exceeded for near-bandgap wavelengths.

Finally, the correlation between the optical properties of silicon nanoparticle layers to their respective pore size distributions is investigated using optical and structural characterization coupled with full-wave optical simulation. The presence of

scattering is experimentally correlated to wider pore size distributions obtained from nitrogen adsorption measurements. The correlation is validated with optical simulation of random and clustered structures, with the latter approximating experimental. Reduced structural inhomogeneity in low-refractive-index nanoparticle inter-layers at the metal/semiconductor interface improves their performance as back reflectors, while reducing parasitic absorption in the metal.

In this work, an advanced simulation study of reliability in millimeter-wave (mm-wave) GaN Devices for power amplifier (PA) applications is performed by means of a particle-based full band Cellular Monte Carlo device simulator (CMC). The goal of the study is to obtain a systematic characterization of the performance of GaN devices operating in DC, small signal AC and large-signal radio-frequency (RF) conditions emphasizing on the microscopic properties that correlate to degradation of device performance such as generation of hot carriers, presence of material defects and self-heating effects. First, a review of concepts concerning GaN technology, devices, reliability mechanisms and PA design is presented in chapter 2. Then, in chapter 3 a study of non-idealities of AlGaN/GaN heterojunction diodes is performed, demonstrating that mole fraction variations and the presence of unintentional Schottky contacts are the main limiting factor for high current drive of the devices under study. Chapter 4 consists in a study of hot electron generation in GaN HEMTs, in terms of the accurate simulation of the electron energy distribution function (EDF) obtained under DC and RF operation, taking into account frequency and temperature variations. The calculated EDFs suggest that Class AB PAs operating at low frequency (10 GHz) are more robust to hot carrier effects than when operating under DC or high frequency RF (up to 40 GHz). Also, operation under Class A yields higher EDFs than Class AB indicating lower reliability. This study is followed in chapter 5 by the proposal of a novel π-Shaped gate contact for GaN HEMTs which effectively reduces the hot electron generation while preserving device performance. Finally, in chapter 6 the electro-thermal characterization of GaN-on-Si HEMTs is performed by means of an expanded CMC framework, where charge and heat transport are self-consistently coupled. After the electro-thermal model is validated to experimental data, the assessment of self-heating under lateral scaling is considered.

A novel Monte Carlo rejection technique for solving the phonon and electron

Boltzmann Transport Equation (BTE), including full many-particle interactions, is

presented in this work. This technique has been developed to explicitly model

population-dependent scattering within the full-band Cellular Monte Carlo (CMC)

framework to simulate electro-thermal transport in semiconductors, while ensuring

the conservation of energy and momentum for each scattering event. The scattering

algorithm directly solves the many-body problem accounting for the instantaneous

distribution of the phonons. The general approach presented is capable of simulating

any non-equilibrium phase-space distribution of phonons using the full phonon dispersion

without the need of the approximations commonly used in previous Monte Carlo

simulations. In particular, anharmonic interactions require no assumptions regarding

the dominant modes responsible for anharmonic decay, while Normal and Umklapp

scattering are treated on the same footing.

This work discusses details of the algorithmic implementation of the three particle

scattering for the treatment of the anharmonic interactions between phonons, as well

as treating isotope and impurity scattering within the same framework. The approach

is then extended with a technique based on the multivariable Hawkes point process

that has been developed to model the emission and the absorption process of phonons

by electrons.

The simulation code was validated by comparison with both analytical, numerical,

and experimental results; in particular, simulation results show close agreement with

a wide range of experimental data such as the thermal conductivity as function of the

isotopic composition, the temperature and the thin-film thickness.

This PhD thesis consists of three main themes. The first part focusses on modeling of Silver (Ag)-Chalcogenide glass based resistive memory devices known as the Programmable Metallization Cell (PMC). The proposed models are examined with the Technology Computer Aided Design (TCAD) simulations. In order to find a relationship between electrochemistry and carrier-trap statistics in chalcogenide glass films, an analytical mapping for electron trapping is derived. Then, a physical-based model is proposed in order to explain the dynamic behavior of the photodoping mechanism in lateral PMCs. At the end, in order to extract the time constant of ChG materials, a method which enables us to determine the carriers’ mobility with and without the UV light exposure is proposed. In order to validate these models, the results of TCAD simulations using Silvaco ATLAS are also presented in the study, which show good agreement.

In the second theme of this dissertation, a new model is presented to predict single event transients in 1T-1R memory arrays as an inverter, where the PMC is modeled as a constant resistance while the OFF transistor is model as a diode in parallel to a capacitance. The model divides the output voltage transient response of an inverter into three time segments, where an ionizing particle striking through the drain–body junction of the OFF-state NMOS is represented as a photocurrent pulse. If this current source is large enough, the output voltage can drop to a negative voltage. In this model, the OFF-state NMOS is represented as the parallel combination of an ideal diode and the intrinsic capacitance of the drain–body junction, while a resistance represents an ON-state NMOS. The proposed model is verified by 3-D TCAD mixed-mode device simulations. In order to investigate the flexibility of the model, the effects of important parameters, such as ON-state PMOS resistance, doping concentration of p-region in the diode, and the photocurrent pulse are scrutinized.

The third theme of this dissertation develops various models together with TCAD simulations to model the behavior of different diamond-based devices, including PIN diodes and bipolar junction transistors (BJTs). Diamond is a very attractive material for contemporary power semiconductor devices because of its excellent material properties, such as high breakdown voltage and superior thermal conductivity compared to other materials. Collectively, this research project enhances the development of high power and high temperature electronics using diamond-based semiconductors. During the fabrication process of diamond-based devices, structural defects particularly threading dislocations (TDs), may affect the device electrical properties, and models were developed to account of such defects. Recognition of their behavior helps us understand and predict the performance of diamond-based devices. Here, the electrical conductance through TD sites is shown to be governed by the Poole-Frenkel emission (PFE) for the temperature (T) range of 323 K ˂ T ˂ 423 K. Analytical models were performed to fit with experimental data over the aforementioned temperature range. Next, the Silvaco Atlas tool, a drift-diffusion based TCAD commercial software, was used to model diamond-based BJTs. Here, some field plate methods are proposed in order to decrease the surface electric field. The models used in Atlas are modified to account for both hopping transport in the impurity bands associated with high activation energies for boron doped and phosphorus doped diamond.

In this work, transport in nanowire materials and nanowire field effect transistors is studied using a full band Monte Carlo simulator within the tight binding basis. Chapter 1 is dedicated to the importance of nanowires and nanoscale devices in present day electronics and the necessity to use a computationally efficient tool to simulate transport in these devices. Chapter 2 discusses the calculation of the full band structure of nanowires based on an atomistic tight binding approach, particularly noting the use of the exact same tight binding parameters for bulk band structures as well as the nanowire band structures. Chapter 3 contains the scattering rate formula for deformation potential, polar optical phonon, ionized impurity and impact ionization scattering in nanowires using Fermi’s golden rule and the tight binding basis to describe the wave functions. A method to calculate the dielectric screening in 1D systems within the tight binding basis is also described. Importantly, the scattering rates of nanowires tends to the bulk scattering rates at high energies, enabling the use of the same parameter set that were fitted to bulk experimental data to be used in the simulation of nanowire transport. A robust and efficient method to model interband tunneling is discussed in chapter 4 and its importance in nanowire transport is highlighted. In chapter 5, energy relaxation of excited electrons is studied for free standing nanowires and cladded nanowires. Finally, in chapter 6, a full band Monte Carlo particle based solver is created which treats confinement in a full quantum way and the current voltage characteristics as well as the subthreshold swing and percentage of ballistic transport is analyzed for an In0.7Ga0.3As junctionless nanowire field effect transistor.