Three-dimensional supercell simulation of novel semiconductor nanostructures

In this thesis we investigate atomic scale imperfections and fluctuations in the quantum transport properties of novel semiconductor nanostructures. For this purpose, we have developed a numerically efficient supercell model of quantum transport capable of representing potential variations in three dimensions. This flexibility allows us to examine new quantum device structures made possible through state-of-the-art semiconductor fabrication techniques such as molecular beam epitaxy and nanolithography. These structures, with characteristic dimensions on the order of a few nanometers, hold promise for much smaller, faster and more efficient devices than those in present operation, yet they are highly sensitive to structural and compositional variations such as defect impurities, interface roughness and alloy disorder. If these quantum structures are to serve as components of reliable, mass-produced devices, these issues must be addressed.

In Chapter 1 we discuss some of the important issues in resonant tunneling devices and mention some of thier applications. In Chapters 2 and 3, we describe our supercell model of quantum transport and an efficient numerical implementation. In the remaining chapters, we present applications.

In Chapter 4, we examine transport in single and double barrier tunneling structures with neutral impurities. We find that an isolated attractive impurity in a single barrier can produce a transmission resonance whose position and strength are sensitive to the location of the impurity within the barrier. Multiple impurities can lead to a complex resonance structure that fluctuates widely with impurity configuration. In addition, impurity resonances can give rise to negative differential resistance. In Chapter 5, we study interface roughness and alloy disorder in double barrier structures. We find that interface roughness and alloy disorder can shift and broaden the n = 1 transmission resonance and give rise to new resonance peaks, especially in the presence of clusters comparable in size to the electron deBroglie wavelength. In Chapter 6 we examine the effects of interface roughness and impurities on transmission in a quantum dot electron waveguide. We find that variation in the configuration and stoichiometry of the interface roughness leads to substantial fluctuations in the transmission properties. These fluctuations are reduced by an attractive impurity placed near the center of the dot.

Geometric elasticity for graphics, simulation, and computation

We develop new algorithms which combine the rigorous theory of mathematical elasticity with the geometric underpinnings and computational attractiveness of modern tools in geometry processing. We develop a simple elastic energy based on the Biot strain measure, which improves on state-of-the-art methods in geometry processing. We use this energy within a constrained optimization problem to, for the first time, provide surface parameterization tools which guarantee injectivity and bounded distortion, are user-directable, and which scale to large meshes. With the help of some new generalizations in the computation of matrix functions and their derivative, we extend our methods to a large class of hyperelastic stored energy functions quadratic in piecewise analytic strain measures, including the Hencky (logarithmic) strain, opening up a wide range of possibilities for robust and efficient nonlinear elastic simulation and geometry processing by elastic analogy.

Development and Application of Embedding Methods for the Simulation of Large Chemical Systems

The high computational cost of correlated wavefunction theory (WFT) calculations has motivated the development of numerous methods to partition the description of large chemical systems into smaller subsystem calculations. For example, WFT-in-DFT embedding methods facilitate the partitioning of a system into two subsystems: a subsystem A that is treated using an accurate WFT method, and a subsystem B that is treated using a more efficient Kohn-Sham density functional theory (KS-DFT) method. Representation of the interactions between subsystems is non-trivial, and often requires the use of approximate kinetic energy functionals or computationally challenging optimized effective potential calculations; however, it has recently been shown that these challenges can be eliminated through the use of a projection operator. This dissertation describes the development and application of embedding methods that enable accurate and efficient calculation of the properties of large chemical systems.

Chapter 1 introduces a method for efficiently performing projection-based WFT-in-DFT embedding calculations on large systems. This is accomplished by using a truncated basis set representation of the subsystem A wavefunction. We show that naive truncation of the basis set associated with subsystem A can lead to large numerical artifacts, and present an approach for systematically controlling these artifacts.

Chapter 2 describes the application of the projection-based embedding method to investigate the oxidative stability of lithium-ion batteries. We study the oxidation potentials of mixtures of ethylene carbonate (EC) and dimethyl carbonate (DMC) by using the projection-based embedding method to calculate the vertical ionization energy (IE) of individual molecules at the CCSD(T) level of theory, while explicitly accounting for the solvent using DFT. Interestingly, we reveal that large contributions to the solvation properties of DMC originate from quadrupolar interactions, resulting in a much larger solvent reorganization energy than that predicted using simple dielectric continuum models. Demonstration that the solvation properties of EC and DMC are governed by fundamentally different intermolecular interactions provides insight into key aspects of lithium-ion batteries, with relevance to electrolyte decomposition processes, solid-electrolyte interphase formation, and the local solvation environment of lithium cations.

Advanced Monte Carlo Simulation and Machine Learning for Frequency Domain Optical Coherence Tomography

Optical Coherence Tomography(OCT) is a popular, rapidly growing imaging technique with an increasing number of bio-medical applications due to its noninvasive nature. However, there are three major challenges in understanding and improving an OCT system: (1) Obtaining an OCT image is not easy. It either takes a real medical experiment or requires days of computer simulation. Without much data, it is difficult to study the physical processes underlying OCT imaging of different objects simply because there aren't many imaged objects. (2) Interpretation of an OCT image is also hard. This challenge is more profound than it appears. For instance, it would require a trained expert to tell from an OCT image of human skin whether there is a lesion or not. This is expensive in its own right, but even the expert cannot be sure about the exact size of the lesion or the width of the various skin layers. The take-away message is that analyzing an OCT image even from a high level would usually require a trained expert, and pixel-level interpretation is simply unrealistic. The reason is simple: we have OCT images but not their underlying ground-truth structure, so there is nothing to learn from. (3) The imaging depth of OCT is very limited (millimeter or sub-millimeter on human tissues). While OCT utilizes infrared light for illumination to stay noninvasive, the downside of this is that photons at such long wavelengths can only penetrate a limited depth into the tissue before getting back-scattered. To image a particular region of a tissue, photons first need to reach that region. As a result, OCT signals from deeper regions of the tissue are both weak (since few photons reached there) and distorted (due to multiple scatterings of the contributing photons). This fact alone makes OCT images very hard to interpret.

This thesis addresses the above challenges by successfully developing an advanced Monte Carlo simulation platform which is 10000 times faster than the state-of-the-art simulator in the literature, bringing down the simulation time from 360 hours to a single minute. This powerful simulation tool not only enables us to efficiently generate as many OCT images of objects with arbitrary structure and shape as we want on a common desktop computer, but it also provides us the underlying ground-truth of the simulated images at the same time because we dictate them at the beginning of the simulation. This is one of the key contributions of this thesis. What allows us to build such a powerful simulation tool includes a thorough understanding of the signal formation process, clever implementation of the importance sampling/photon splitting procedure, efficient use of a voxel-based mesh system in determining photon-mesh interception, and a parallel computation of different A-scans that consist a full OCT image, among other programming and mathematical tricks, which will be explained in detail later in the thesis.

Next we aim at the inverse problem: given an OCT image, predict/reconstruct its ground-truth structure on a pixel level. By solving this problem we would be able to interpret an OCT image completely and precisely without the help from a trained expert. It turns out that we can do much better. For simple structures we are able to reconstruct the ground-truth of an OCT image more than 98% correctly, and for more complicated structures (e.g., a multi-layered brain structure) we are looking at 93%. We achieved this through extensive uses of Machine Learning. The success of the Monte Carlo simulation already puts us in a great position by providing us with a great deal of data (effectively unlimited), in the form of (image, truth) pairs. Through a transformation of the high-dimensional response variable, we convert the learning task into a multi-output multi-class classification problem and a multi-output regression problem. We then build a hierarchy architecture of machine learning models (committee of experts) and train different parts of the architecture with specifically designed data sets. In prediction, an unseen OCT image first goes through a classification model to determine its structure (e.g., the number and the types of layers present in the image); then the image is handed to a regression model that is trained specifically for that particular structure to predict the length of the different layers and by doing so reconstruct the ground-truth of the image. We also demonstrate that ideas from Deep Learning can be useful to further improve the performance.

It is worth pointing out that solving the inverse problem automatically improves the imaging depth, since previously the lower half of an OCT image (i.e., greater depth) can be hardly seen but now becomes fully resolved. Interestingly, although OCT signals consisting the lower half of the image are weak, messy, and uninterpretable to human eyes, they still carry enough information which when fed into a well-trained machine learning model spits out precisely the true structure of the object being imaged. This is just another case where Artificial Intelligence (AI) outperforms human. To the best knowledge of the author, this thesis is not only a success but also the first attempt to reconstruct an OCT image at a pixel level. To even give a try on this kind of task, it would require fully annotated OCT images and a lot of them (hundreds or even thousands). This is clearly impossible without a powerful simulation tool like the one developed in this thesis.

Design of a highly stable, high-conversion-efficiency pumping source for optical parametric amplifier by extending efficient crystal length

The objective of this study is to improve the stability of pumping source of optical parametric amplifier. Analysis by simulation leads to the conclusion that the stability of the second harmonic can be improved by using properly the intensity of fundamental light and corresponding length of the crystal. By the method of the noncollinear two-pass second harmonic or the tandem second harmonic, the efficient crystal length is extended to a proper value, and the stability of the second harmonic output has been improved two times more than that for the fundamental light, and the conversion-efficiency is about 70% in experiment. When the variation of the fundamental light is about 10%, the variation of the second harmonic intensity has been controlled within 5%. (c) 2006 Elsevier Ltd. All rights reserved.

Digital Quantum Simulation of Spin Models with Circuit Quantum Electrodynamics

Systems of interacting quantum spins show a rich spectrum of quantum phases and display interesting many-body dynamics. Computing characteristics of even small systems on conventional computers poses significant challenges. A quantum simulator has the potential to outperform standard computers in calculating the evolution of complex quantum systems. Here, we perform a digital quantum simulation of the paradigmatic Heisenberg and Ising interacting spin models using a two transmon-qubit circuit quantum electrodynamics setup. We make use of the exchange interaction naturally present in the simulator to construct a digital decomposition of the model-specific evolution and extract its full dynamics. This approach is universal and efficient, employing only resources that are polynomial in the number of spins, and indicates a path towards the controlled simulation of general spin dynamics in superconducting qubit platforms.

Characterisation and simulation of asphalt road surfaces

Accurate simulation of rolling-tyre vibrations, and the associated noise, requires knowledge of road-surface topology. Full scans of the surface types in common use are, however, not widely available, and are likely to remain so. Ways of producing simulated surfaces from incomplete starting information are thus needed. In this paper, a simulation methodology based solely on line measurements is developed, and validated against a full two-dimensional height map of a real asphalt surface. First the tribological characteristics-asperity height, curvature and nearest-neighbour distributions-of the real surface are analysed. It is then shown that a standard simulation technique, which matches the (isotropic) spectrum and the probability distribution of the height measurements, is unable to reproduce these characteristics satisfactorily. A modification, whereby the inherent granularity of the surface is enforced at the initialisation stage, is introduced, and found to produce simulations whose tribological characteristics are in excellent agreement with the measurements. This method will thus make high-fidelity tyre-vibration calculations feasible for researchers with access to line-scan data only. In addition, the approach to surface tribological characterisation set out here provides a template for efficient cataloguing of road textures, as long as the resulting information can subsequently be used to produce sample realisations. A third simulation algorithm, which successfully addresses this requirement, is therefore also presented. © 2011 Elsevier B.V.

Applying quality control in building energy modelling: Comparative simulation of a high performance building

Quality control is considered from the simulator's perspective through comparative simulation of an ultra energy-efficient building with EE4-DOE2.1E and EnergyPlus. The University of Calgary's Leadership in Energy and Environmental Design Platinum Child Development Centre, with a 66% certified energy cost reduction rating, was the case study building. A Natural Resources Canada incentive program required use of EE4 interface with DOE2.1E simulation engine for energy modelling. As DOE2.1E lacks specific features to simulate advanced systems such as radiant cooling in the CDC, an EnergyPlus model was developed to further evaluate these features. The EE4-DOE2.1E model was used for quality control during development of the base EnergyPlus model and simulation results were compared. Advanced energy systems then added to the EnergyPlus model generated small difference in estimated total annual energy use. The comparative simulation process helped identify the main input errors in the draft EnergyPlus model. The comparative use of less complex simulation programs is recommended for quality control when producing more complex models. © 2009 International Building Performance Simulation Association (IBPSA).

SIMPLE REMESHING SCHEME FOR THE FINITE ELEMENT BASED SIMULATION OF DOPANT DIFFUSION IN SILICON.

Process simulation programs are valuable in generating accurate impurity profiles. Apart from accuracy the programs should also be efficient so as not to consume vast computer memory. This is especially true for devices and circuits of VLSI complexity. In this paper a remeshing scheme to make the finite element based solution of the non-linear diffusion equation more efficient is proposed. A remeshing scheme based on comparing the concentration values of adjacent node was then implemented and found to remove the problems of oscillation.

Efficient strategies for process design and optimization in ring rolling

Ring rolling is an incremental bulk forming process for the near-net-shape production of seamless rings. This paper shows how nowadays the process design and optimization can be efficiently supported by simulation methods. For reliable predictions of the material flow and the microstructure evolution it's necessary to include a real ring rolling mill's control algorithm into the model. Furthermore an approach for the online measurement of the profile evolution during the process is presented by means of axial profiling in ring rolling. Hence the definition of new ring rolling strategies is possible even for advanced geometries.

An energy-efficient hopping robot based on free vibration of a curved beam

This paper explores a design strategy of hopping robots, which makes use of free vibration of an elastic curved beam. In this strategy, the leg structure consists of a specifically shaped elastic curved beam and a small rotating mass that induces free vibration of the entire robot body. Although we expect to improve energy efficiency of locomotion by exploiting the mechanical dynamics, it is not trivial to take advantage of the coupled dynamics between actuation and mechanical structures for the purpose of locomotion. From this perspective, this paper explains the basic design principles through modeling, simulation, and experiments of a minimalistic hopping robot platform. More specifically, we show how to design elastic curved beams for stable hopping locomotion and the control method by using unconventional actuation. In addition, we also analyze the proposed design strategy in terms of energy efficiency and discuss how it can be applied to the other forms of legged robot locomotion. © 1996-2012 IEEE.

Minimalistic models of an energy-efficient vertical-hopping robot

The use of free vibration in elastic structure can lead to energy-efficient robot locomotion, since it significantly reduces the energy expenditure if properly designed and controlled. However, it is not well understood how to harness the dynamics of free vibration for the robot locomotion, because of the complex dynamics originated in discrete events and energy dissipation during locomotion. From this perspective, the goals of this paper are to propose a design strategy of hopping robot based on elastic curved beams and actuated rotating masses and to identify the minimalistic model that can characterize the basic principle of robot locomotion. Since the robot mainly exhibits vertical hopping, three 1-D models are examined that contain different configurations of simple spring-damper-mass components. The real-world and simulation experiments show that one of the models best characterizes the robot hopping, through analyzing the basic kinematics and negative works in actuation. Based on this model, the self-stability of hopping motion under disturbances is investigated, and design and control parameters are analyzed for the energy-efficient hopping. In addition, further analyses show that this robot can achieve the energy-efficient hopping with the variation in payload, and the source of energy dissipation of the robot hopping is investigated. © 1982-2012 IEEE.

Minimalistic models of an energy efficient vertical hopping robot

The use of free vibration in elastic structure can lead to energy efficient robot locomotion, since it significantly reduces the energy expenditure if properly designed and controlled. However, it is not well understood how to harness the dynamics of free vibration for the robot locomotion, because of the complex dynamics originated in discrete events and energy dissipation during locomotion. From this perspective, this paper explores three minimalistic models of free vibration that can characterize the basic principle of robot locomotion. Since the robot mainly exhibits vertical hopping, three one-dimensional models are examined that contain different configurations of simple spring-damper-mass components. The self-stability of these models are also investigated in simulation. The real-world and simulation experiments show that one of the models best characterizes the robot hopping, through analyzing the basic kinematics and negative works in actuation. Based on this model, the control parameters are analyzed for the energy efficient hopping. © 2013 IEEE.

A highly efficient light-trapping structure for thin-film silicon solar cells

A highly efficient light-trapping structure, consisting of a diffractive grating, a distributed Bragg reflector (DBR) and a metal reflector was proposed. As an example, the proposed light-trapping structure with an indium tin oxide (ITO) diffraction grating, an a-Si:H/ITO DBR and an Ag reflector was optimized by the simulation via rigorous coupled-wave analysis (RCWA) for a 2.0-mu m-thick c-Si solar cell with an optimized ITO front antireflection (AR) layer under the air mass 1.5 (AM1.5) solar illumination. The weighted absorptance under the AM1.5 solar spectrum (A(AM1.5)) of the solar cell can reach to 69%, if the DBR is composed of 4 pairs of a-Si:H/ITOs. If the number of a-Si:H/ITO pairs is up to 8, a larger A(AM1.5) of 72% can be obtained. In contrast, if the Ag reflector is not adopted, the combination of the optimized ITO diffraction grating and the 8-pair a-Si:H/ITO DBR can only result in an A(AM1.5) of 68%. As the reference, A(AM1.5) = 31% for the solar cell only with the optimized ITO front AR layer. So, the proposed structure can make the sunlight highly trapped in the solar cell. The adoption of the metal reflector is helpful to obtain highly efficient light-trapping effect with less number of DBR pairs, which makes that such light-trapping structure can be fabricated easily.

Photon iterative numerical technique for steady-state simulation of gain-clamped semiconductor optical amplifiers

The photon iterative numerical technique, which chooses the outputs of the amplified spontaneous emission spectrum and lasing mode as iteration variables to solve the rate equations, is proposed and applied to analyse the steady behaviour of conventional semiconductor optical amplifiers (SOAs) and gain-clamped semiconductor optical amplifiers (GCSOAs). Numerical results show that the photon iterative method is a much faster and more efficient algorithm than the conventional approach, which chooses the carrier density distribution of the SOAs as the iterative variable. It is also found that the photon iterative method has almost the same computing efficiency for conventional SOAs and GCSOAs.