Matching Items (26)

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Optimization of ionic conductivity in doped ceria using density functional theory and kinetic lattice Monte Carlo

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Fuel cells, particularly solid oxide fuel cells (SOFC), are important for the future of greener and more efficient energy sources. Although SOFCs have been in existence for over fifty years, they have not been deployed extensively because they need to

Fuel cells, particularly solid oxide fuel cells (SOFC), are important for the future of greener and more efficient energy sources. Although SOFCs have been in existence for over fifty years, they have not been deployed extensively because they need to be operated at a high temperature (∼1000 °C), are expensive, and have slow response to changes in energy demands. One important need for commercialization of SOFCs is a lowering of their operating temperature, which requires an electrolyte that can operate at lower temperatures. Doped ceria is one such candidate. For this dissertation work I have studied different types of doped ceria to understand the mechanism of oxygen vacancy diffusion through the bulk. Doped ceria is important because they have high ionic conductivities thus making them attractive candidates for the electrolytes of solid oxide fuel cells. In particular, I have studied how the ionic conductivities are improved in these doped materials by studying the oxygen-vacancy formations and migrations. In this dissertation I describe the application of density functional theory (DFT) and Kinetic Lattice Monte Carlo (KLMC) simulations to calculate the vacancy diffusion and ionic conductivities in doped ceria. The dopants used are praseodymium (Pr), gadolinium (Gd), and neodymium (Nd), all belonging to the lanthanide series. The activation energies for vacancy migration between different nearest neighbor (relative to the dopant) positions were calculated using the commercial DFT code VASP (Vienna Ab-initio Simulation Package). These activation energies were then used as inputs to the KLMC code that I co-developed. The KLMC code was run for different temperatures (673 K to 1073 K) and for different dopant concentrations (0 to 40%). These simulations have resulted in the prediction of dopant concentrations for maximum ionic conductivity at a given temperature.

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2011

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Testing independence of parallel pseudorandom number streams: incorporating the data's multivariate nature

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Parallel Monte Carlo applications require the pseudorandom numbers used on each processor to be independent in a probabilistic sense. The TestU01 software package is the standard testing suite for detecting stream dependence and other properties that make certain pseudorandom generators

Parallel Monte Carlo applications require the pseudorandom numbers used on each processor to be independent in a probabilistic sense. The TestU01 software package is the standard testing suite for detecting stream dependence and other properties that make certain pseudorandom generators ineffective in parallel (as well as serial) settings. TestU01 employs two basic schemes for testing parallel generated streams. The first applies serial tests to the individual streams and then tests the resulting P-values for uniformity. The second turns all the parallel generated streams into one long vector and then applies serial tests to the resulting concatenated stream. Various forms of stream dependence can be missed by each approach because neither one fully addresses the multivariate nature of the accumulated data when generators are run in parallel. This dissertation identifies these potential faults in the parallel testing methodologies of TestU01 and investigates two different methods to better detect inter-stream dependencies: correlation motivated multivariate tests and vector time series based tests. These methods have been implemented in an extension to TestU01 built in C++ and the unique aspects of this extension are discussed. A variety of different generation scenarios are then examined using the TestU01 suite in concert with the extension. This enhanced software package is found to better detect certain forms of inter-stream dependencies than the original TestU01 suites of tests.

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2013

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Electrical and thermal transport in alternative device technologies

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The goal of this research work is to develop a particle-based device simulator for modeling strained silicon devices. Two separate modules had to be developed for that purpose: A generic bulk Monte Carlo simulation code which in the long-time limit

The goal of this research work is to develop a particle-based device simulator for modeling strained silicon devices. Two separate modules had to be developed for that purpose: A generic bulk Monte Carlo simulation code which in the long-time limit solves the Boltzmann transport equation for electrons; and an extension to this code that solves for the bulk properties of strained silicon. One scattering table is needed for conventional silicon, whereas, because of the strain breaking the symmetry of the system, three scattering tables are needed for modeling strained silicon material. Simulation results for the average drift velocity and the average electron energy are in close agreement with published data. A Monte Carlo device simulation tool has also been employed to integrate the effects of self-heating into device simulation for Silicon on Insulator devices. The effects of different types of materials for buried oxide layers have been studied. Sapphire, Aluminum Nitride (AlN), Silicon dioxide (SiO2) and Diamond have been used as target materials of interest in the analysis and the effects of varying insulator layer thickness have also been investigated. It was observed that although AlN exhibits the best isothermal behavior, diamond is the best choice when thermal effects are accounted for.

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2013

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No-confounding designs of 20 and 24 runs for screening experiments and a design selection methodology

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Nonregular screening designs can be an economical alternative to traditional resolution IV 2^(k-p) fractional factorials. Recently 16-run nonregular designs, referred to as no-confounding designs, were introduced in the literature. These designs have the property that no pair of main effect

Nonregular screening designs can be an economical alternative to traditional resolution IV 2^(k-p) fractional factorials. Recently 16-run nonregular designs, referred to as no-confounding designs, were introduced in the literature. These designs have the property that no pair of main effect (ME) and two-factor interaction (2FI) estimates are completely confounded. In this dissertation, orthogonal arrays were evaluated with many popular design-ranking criteria in order to identify optimal 20-run and 24-run no-confounding designs. Monte Carlo simulation was used to empirically assess the model fitting effectiveness of the recommended no-confounding designs. The results of the simulation demonstrated that these new designs, particularly the 24-run designs, are successful at detecting active effects over 95% of the time given sufficient model effect sparsity. The final chapter presents a screening design selection methodology, based on decision trees, to aid in the selection of a screening design from a list of published options. The methodology determines which of a candidate set of screening designs has the lowest expected experimental cost.

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2013

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Generalized Monte Carlo tool for investigating low-field and high field properties of materials using non-parabolic band structure model

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In semiconductor physics, many properties or phenomena of materials can be brought to light through certain changes in the materials. Having a tool to define new material properties so as to highlight certain phenomena greatly increases the ability to understand

In semiconductor physics, many properties or phenomena of materials can be brought to light through certain changes in the materials. Having a tool to define new material properties so as to highlight certain phenomena greatly increases the ability to understand that phenomena. The generalized Monte Carlo tool allows the user to do that by keeping every parameter used to define a material, within the non-parabolic band approximation, a variable in the control of the user. A material is defined by defining its valleys, energies, valley effective masses and their directions. The types of scattering to be included can also be chosen. The non-parabolic band structure model is used. With the deployment of the generalized Monte Carlo tool onto www.nanoHUB.org the tool will be available to users around the world. This makes it a very useful educational tool that can be incorporated into curriculums. The tool is integrated with Rappture, to allow user-friendly access of the tool. The user can freely define a material in an easy systematic way without having to worry about the coding involved. The output results are automatically graphed and since the code incorporates an analytic band structure model, it is relatively fast. The versatility of the tool has been investigated and has produced results closely matching the experimental values for some common materials. The tool has been uploaded onto www.nanoHUB.org by integrating it with the Rappture interface. By using Rappture as the user interface, one can easily make changes to the current parameter sets to obtain even more accurate results.

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2011

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Comparative analysis of simulation of trap induced threshold voltage fluctuations for 45 nm gate length n-MOSFET and analytical model predictions

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In very small electronic devices the alternate capture and emission of carriers at an individual defect site located at the interface of Si:SiO2 of a MOSFET generates discrete switching in the device conductance referred to as a random telegraph signal

In very small electronic devices the alternate capture and emission of carriers at an individual defect site located at the interface of Si:SiO2 of a MOSFET generates discrete switching in the device conductance referred to as a random telegraph signal (RTS) or random telegraph noise (RTN). In this research work, the integration of random defects positioned across the channel at the Si:SiO2 interface from source end to the drain end in the presence of different random dopant distributions are used to conduct Ensemble Monte-Carlo ( EMC ) based numerical simulation of key device performance metrics for 45 nm gate length MOSFET device. The two main performance parameters that affect RTS based reliability measurements are percentage change in threshold voltage and percentage change in drain current fluctuation in the saturation region. It has been observed as a result of the simulation that changes in both and values moderately decrease as the defect position is gradually moved from source end to the drain end of the channel. Precise analytical device physics based model needs to be developed to explain and assess the EMC simulation based higher VT fluctuations as experienced for trap positions at the source side. A new analytical model has been developed that simultaneously takes account of dopant number variations in the channel and depletion region underneath and carrier mobility fluctuations resulting from fluctuations in surface potential barriers. Comparisons of this new analytical model along with existing analytical models are shown to correlate with 3D EMC simulation based model for assessment of VT fluctuations percentage induced by a single interface trap. With scaling of devices beyond 32 nm node, halo doping at the source and drain are routinely incorporated to combat the threshold voltage roll-off that takes place with effective channel length reduction. As a final study on this regard, 3D EMC simulation method based computations of threshold voltage fluctuations have been performed for varying source and drain halo pocket length to illustrate the threshold voltage fluctuations related reliability problems that have been aggravated by trap positions near the source at the interface compared to conventional 45 nm MOSFET.

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2011

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Monte Carlo studies of electron transport in semiconductor nanostructures

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ABSTRACT An Ensemble Monte Carlo (EMC) computer code has been developed to simulate, semi-classically, spin-dependent electron transport in quasi two-dimensional (2D) III-V semiconductors. The code accounts for both three-dimensional (3D) and quasi-2D transport, utilizing either 3D or 2D scattering mechanisms,

ABSTRACT An Ensemble Monte Carlo (EMC) computer code has been developed to simulate, semi-classically, spin-dependent electron transport in quasi two-dimensional (2D) III-V semiconductors. The code accounts for both three-dimensional (3D) and quasi-2D transport, utilizing either 3D or 2D scattering mechanisms, as appropriate. Phonon, alloy, interface roughness, and impurity scattering mechanisms are included, accounting for the Pauli Exclusion Principle via a rejection algorithm. The 2D carrier states are calculated via a self-consistent 1D Schrödinger-3D-Poisson solution in which the charge distribution of the 2D carriers in the quantization direction is taken as the spatial distribution of the squared envelope functions within the Hartree approximation. The wavefunctions, subband energies, and 2D scattering rates are updated periodically by solving a series of 1D Schrödinger wave equations (SWE) over the real-space domain of the device at fixed time intervals. The electrostatic potential is updated by periodically solving the 3D Poisson equation. Spin-polarized transport is modeled via a spin density-matrix formalism that accounts for D'yakanov-Perel (DP) scattering. Also, the code allows for the easy inclusion of additional scattering mechanisms and structural modifications to devices. As an application of the simulator, the current voltage characteristics of an InGaAs/InAlAs HEMT are simulated, corresponding to nanoscale III-V HEMTs currently being fabricated by Intel Corporation. The comparative effects of various scattering parameters, material properties and structural attributes are investigated and compared with experiments where reasonable agreement is obtained. The spatial evolution of spin-polarized carriers in prototypical Spin Field Effect Transistor (SpinFET) devices is then simulated. Studies of the spin coherence times in quasi-2D structures is first investigated and compared to experimental results. It is found that the simulated spin coherence times for GaAs structures are in reasonable agreement with experiment. The SpinFET structure studied is a scaled-down version of the InGaAs/InAlAs HEMT discussed in this work, in which spin-polarized carriers are injected at the source, and the coherence length is studied as a function of gate voltage via the Rashba effect.

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2011

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Path integral Monte Carlo simulations of semiconductor quantum dots and quantum wires

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he accurate simulation of many-body quantum systems is a challenge for computational physics. Quantum Monte Carlo methods are a class of algorithms that can be used to solve the many-body problem. I study many-body quantum systems with Path Integral Monte

he accurate simulation of many-body quantum systems is a challenge for computational physics. Quantum Monte Carlo methods are a class of algorithms that can be used to solve the many-body problem. I study many-body quantum systems with Path Integral Monte Carlo techniques in three related areas of semiconductor physics: (1) the role of correlation in exchange coupling of spins in double quantum dots, (2) the degree of correlation and hyperpolarizability in Stark shifts in InGaAs/GaAs dots, and (3) van der Waals interactions between 1-D metallic quantum wires at finite temperature. The two-site model is one of the simplest quantum problems, yet the quantitative mapping from a three-dimensional model of a quantum double dot to an effective two-site model has many subtleties requiring careful treatment of exchange and correlation. I calculate exchange coupling of a pair of spins in a double dot from the permutations in a bosonic path integral, using Monte Carlo method. I also map this problem to a Hubbard model and find that exchange and correlation renormalizes the model parameters, dramatically decreasing the effective on-site repulsion at larger separations. Next, I investigated the energy, dipole moment, polarizability and hyperpolarizability of excitonic system in InGaAs/GaAs quantum dots of different shapes and successfully give the photoluminescence spectra for different dots with electric fields in both the growth and transverse direction. I also showed that my method can deal with the higher-order hyperpolarizability, which is most relevant for fields directed in the lateral direction of large dots. Finally, I show how van der Waals interactions between two metallic quantum wires change with respect to the distance between them. Comparing the results from quantum Monte Carlo and the random phase approximation, I find similar power law dependance. My results for the calculation in quasi-1D and exact 1D wires include the effect of temperature, which has not previously been studied.

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2011

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GaN HEMT modeling and design for millimeter and sub-millimeter wave power amplifiers through Monte Carlo particle-based device simulations

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The drive towards device scaling and large output power in millimeter and sub-millimeter wave power amplifiers results in a highly non-linear, out-of-equilibrium charge transport regime. Particle-based Full Band Monte Carlo device simulators allow an accurate description of this carrier dynamics

The drive towards device scaling and large output power in millimeter and sub-millimeter wave power amplifiers results in a highly non-linear, out-of-equilibrium charge transport regime. Particle-based Full Band Monte Carlo device simulators allow an accurate description of this carrier dynamics at the nanoscale. This work initially compares GaN high electron mobility transistors (HEMTs) based on the established Ga-face technology and the emerging N-face technology, through a modeling approach that allows a fair comparison, indicating that the N-face devices exhibit improved performance with respect to Ga-face ones due to the natural back-barrier confinement that mitigates short-channel-effects. An investigation is then carried out on the minimum aspect ratio (i.e. gate length to gate-to-channel-distance ratio) that limits short channel effects in ultra-scaled GaN and InP HEMTs, indicating that this value in GaN devices is 15 while in InP devices is 7.5. This difference is believed to be related to the different dielectric properties of the two materials, and the corresponding different electric field distributions. The dielectric effects of the passivation layer in millimeter-wave, high-power GaN HEMTs are also investigated, finding that the effective gate length is increased by fringing capacitances, enhanced by the dielectrics in regions adjacent to the gate for layers thicker than 5 nm, strongly affecting the frequency performance of deep sub-micron devices. Lastly, efficient Full Band Monte Carlo particle-based device simulations of the large-signal performance of mm-wave transistor power amplifiers with high-Q matching networks are reported for the first time. In particular, a CellularMonte Carlo (CMC) code is self-consistently coupled with a Harmonic Balance (HB) frequency domain circuit solver. Due to the iterative nature of the HB algorithm, this simulation approach is possible only due to the computational efficiency of the CMC, which uses pre-computed scattering tables. On the other hand, HB allows the direct simulation of the steady-state behavior of circuits with long transient time. This work provides an accurate and efficient tool for the device early-stage design, which allows a computerbased performance evaluation in lieu of the extremely time-consuming and expensive iterations of prototyping and experimental large-signal characterization.

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2011

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The effect of material properties on energy resolution in gamma-ray detectors

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Nuclear proliferation concerns have resulted in a desire for radiation detectors with superior energy resolution. In this dissertation a Monte Carlo code is developed for calculating energy resolution in gamma-ray detector materials. The effects of basic material properties such

Nuclear proliferation concerns have resulted in a desire for radiation detectors with superior energy resolution. In this dissertation a Monte Carlo code is developed for calculating energy resolution in gamma-ray detector materials. The effects of basic material properties such as the bandgap and plasmon resonance energy are studied using a model for inelastic electron scattering based on electron energy-loss spectra. From a simplified "toy model" for a generic material, energy resolution is found to oscillate as the plasmon resonance energy is increased, and energy resolution can also depend on the valence band width. By incorporating the model developed here as an extension of the radiation transport code Penelope, photon processes are also included. The enhanced version of Penelope is used to calculate the Fano factor and average electron-hole pair energy in semiconductors silicon, gallium arsenide, zinc telluride, and scintillators cerium fluoride and lutetium oxyorthosilicate (LSO). If the effects of the valence band density-of-states and phonon scattering are removed, the calculated energy-resolution for these materials is fairly close to that for a toy model with a uniform electron energy-loss probability density function. This implies that the details of the electron cascade may in some cases have only a marginal effect on energy resolution.

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2011