In this dissertation work, the study focuses on large areal growth of MoS2 monolayers and a study of the structural, optical and electrical properties of such monolayers before and after transfer using a polymer-lift off technique. This work will discuss the issue of contact resistance and the effect of defects (both intrinsic and extrinsic) on the overall quality of the monolayer films. The significance of this dissertation work is that a reproducible strategy for monolayer MoS2 film growth and quantification of areal coverage as well as the detrimental effects of processing on device performance is presented.

An ion trap has been constructed that creates a potential well suitable for confining ions with the space charge of an electron cloud. The trap uses the concept of artificially structured boundaries, regions of overlapping electric and magnetic fields, to confine particles in a relatively field free volume. Measurements are presented from the build-up of ionized molecular hydrogen over time. Molecular hydrogen is introduced into the confinement volume by direct electron bombardment ionization of neutral background H2 leaked into the trap. Detailed analysis of the data is conducted using particle-in-cell simulations of trap operation and rate mechanics analysis. Pressure dependent estimates of ion lifetimes in the trap are on the order of milliseconds. Along with discussion of the trap a full introduction to the particle-in-cell technique is conducted through an original code implementation.

Propagation of a Gaussian beam in a layered periodic structure is studied analytically, numerically, and experimentally. It is demonstrated that for a special set of parameters the acoustic beam propagates without diffraction spreading. This propagation is also accompanied by negative refraction of the direction of phase velocity of the Bloch wave. In the study of two-dimensional viscous phononic crystals with asymmetrical solid inclusions, it was discovered that acoustic transmission is nonreciprocal. The effect of nonreciprocity in a static viscous environment is due to broken PT symmetry of the system as a whole. The difference in transmission is caused by the asymmetrical transmission and dissipation. The asymmetrical transmission is caused solely by broken mirror symmetry and could appear even in a lossless system. Asymmetrical dissipation of sound is a time-irreversible phenomenon that arises only if both energy dissipation and broken parity symmetry are present in the system. The numerical results for both types of phononic crystals were verified experimentally. Proposed devices could be exploited as collimation, rectification, and isolation acoustic devices.

In the past two decades, myriad algorithms to elucidate the characteristics and dynamics of molecular systems have been developed for quantum computers. In this dissertation, we explore how these algorithms can be adapted to other fields, both to closely related subjects such as materials science, and more surprising subjects such as information theory. Special emphasis is placed on the Variational Quantum Eigensolver algorithm adapted to solve band structures of a periodic system; three distinct implementations are developed, each with its own advantages and disadvantages. We also see how unitary quantum circuits designed to model individual electron excitations within a molecule can be modified to prepare a quantum states strictly orthogonal to a space of known states, an important component to solve problems in thermodynamics and spectroscopy. Finally, we see how the core behavior in several quantum algorithms originally developed for quantum chemistry can be adapted to implement compressive sensing, a protocol in information theory for extrapolating large amounts of information from relatively few measurements. This body of work demonstrates that quantum algorithms developed to study molecules have immense interdisciplinary uses in fields as varied as materials science and information theory.

Electronic transport properties have been used to classify and characterize materials and describe their functionality. Recent surge in computational power has enabled computational modelling and accelerated theoretical studies to complement and accelerate experimental discovery of novel materials. This work looks at methods for theoretical calculations of electronic transport properties and addresses the limitations of a common approximation in the calculation of these properties, namely, the constant relaxation time approximation (CRTA). This work takes a look at the limitations of this approximation and introduces energy and temperature dependent relaxation times. This study is carried out on models and real systems and compared with experiments.

This work explores a continuum representation for diffuse layer models, thereby endowing continuum embedding models the ability to capture electrostatic phenomena in the environment such as the existence of electrolyte ions, and the nature of ionic liquids. It introduces a new field-aware continuum model that adjusts the size of the quantum regime per atom based on the distribution of charge in a system. The model accounts for the asymmetric nature of solvent distribution when applied to cations versus anions; it also overcomes the need to parameterize continuum interface models for different charged systems. The continuum representation of cavitation in water does not account for the tendency for water to form a hydrogen bonding network that is broken due to the formation of cavities. This effect is a major contributor to hydrophobic solvation and is an important precondition to the investigation of solvated proteins with continuum embedding. A new model inspired by machine learning advances is trained on molecular dynamics simulations due to the difficulty of isolating the cavitation energy term in experiment. Thermodynamic integration is used to calculate the energy from a step-like repulsive potential from cavities in TIP4P water, cavities ranging from small organic molecules, to small proteins. Predictions …