Condensed Matter Physics Commons^™

Photocarrier Dynamics In Dielectric And Metal-Dielectric Nanocatalysts In Ambient And Operando Conditions, Sunil Gyawali

Graduate Theses, Dissertations, and Problem Reports (ETD)

Photocatalysis, a promising method for solar-to-chemical energy conversion, relies on sunlight to generate excited charge carriers in catalysts with sufficient lifetimes and mobilities to drive photoreactions. Thin-film semiconductors are essential for reducing charge recombination and enhancing mobility but suffer from a low surface-to-volume ratio problems, resulting in a reduced absorption coefficient and limiting solar-energy-conversion efficiency. Nanostructures address these limitations by enhancing light absorption and surface reactivity. However, efficient photocatalysis also requires that the semiconductor’s band edges align with the redox potential of the desired photoreaction, limiting light absorption to just some of the whole solar spectrum. In hybrid and composite …

Development And Application Of Computational Tools For Data-Driven Materials Science., Logan L. Lang

Graduate Theses, Dissertations, and Problem Reports (ETD)

Modern materials science generates vast amounts of data from computational simulations and experiments, creating significant challenges for data processing and analysis. This thesis addresses these challenges through the development and application of computational tools within the framework of Material Data Science (MDS). Contributions span the four pillars of MDS: Material/Molecular Data, Algorithms, Databases, and High-Throughput Processes—with a primary focus on the Algorithm, Data, Database pillars.

For the Algorithm pillar, two Python libraries were developed to streamline common analysis tasks. PyProcar simplifies the post-processing and visualization of electronic structure data (band structures, density of states, Fermi surfaces) obtained from various Density …

Novel Phenomena In Chiral And Disordered Crystals, Zachary Louis Romestan

Graduate Theses, Dissertations, and Problem Reports (ETD)

The concept of symmetry is central to our understanding of the physical world. Core symmetries—comprising time reversal, charge conjugation, spatial inversion, and rotation—are integral in maintaining essential conservation laws. They also play a critical role in the manifestation of new quantum phases that arise when these symmetries are disrupted. At the heart of contemporary research in condensed matter physics is the exploration of how basic symmetries interact with material imperfections. This examination delves deeply into the ways that inherent symmetrical properties and structural anomalies within materials influence each other, providing crucial insights into the field. This dissertation presents an investigation …

Systematic Methodologies For Magnetic Materials Design, Andres Tellez Mora

Graduate Theses, Dissertations, and Problem Reports (ETD)

Understanding and predicting the magnetic behavior of materials from first principles is one of the central challenges in condensed matter physics. This dissertation presents a systematic framework that bridges ab initio calculations, many-body physics, and effective spin models to analyze magnetic materials in particular, but also more general quantum systems. Starting from the electron many-body Hamiltonian and the second quantization formalism, we derive Density Functional Theory (DFT) and explain how magnetic properties emerge from exchange interactions and can be interpreted as perturbations to the magnetization density. To capture these effects efficiently, we construct Heisenberg models from first principles using the …

Exploring Crystal Polymorphism In Additive-Assisted Chemical Vapor-Deposited Transition Metal Chalcogenides And Oxides, Lawrence Kirimi Mubwika

Graduate Theses, Dissertations, and Problem Reports (ETD)

Crystal polymorphism is a phenomenon in which compounds with the same chemical formula can be crystallized into different crystal structures. This phenomenon can be observed in elemental materials, such as diamond and graphite, as well as in compounds, such as the trigonal (1H) or octahedral (1T) prismatic MoS₂. Crystals can also exhibit polytypism by stacking different polymorphs in a certain order, with the stacking sequence determining the variation between polytypes. Although all polymorphs and polytypes have the same chemical composition, each polymorph and polytype possesses unique electronic and physical properties.

This study explores the additive-assisted chemical vapor deposition …

X-Ray Absorption And Related Studies In Superconducting Devices And Magnetic Thin Films, Ghadendra Bahadur Bhandari

Graduate Theses, Dissertations, and Problem Reports (ETD)

Superconducting and magnetic thin films are commonly used in sensors for analytical detectors, especially those that operate at very low temperatures, often below 1 Kelvin. These highly sensitive detectors, capable of functioning across a broad range of wavelengths, have garnered significant interest in scientific research. The focus of this thesis is to address a material challenge associated with an emerging technology known as microwave kinetic inductance detectors (MKIDs). The research involves the study of Al/Si and Al-Mn/Si-based thin films, as well as an investigation into the magnetic properties of LaMnO₃ thin films. LaMnO₃, a perovskite thin film that plays a …

Dynamic Exchange-Correlation Functional For Bandgap Optimization: Reparametrization And Machine Learning, Viviana Faride Dovale Farelo

Graduate Theses, Dissertations, and Problem Reports (ETD)

This dissertation explores predicting the physical properties of solids using first-principles methods, with a focus on Density Functional Theory (DFT). DFT uses the electronic density within a material to predict its properties, simplifying the treatment of electron-electron interactions and allowing the study of realistic systems with a balanced treatment between accuracy and computational efficiency. Additionally, machine learning (ML) is employed to create correlations between some physical properties of solids and other properties or parameters that are more difficult to calculate.

The main problem addressed in this study is adjusting the parameters in the Strongly Constrained and Appropriately Normed (SCAN) semilocal …

Processing, Stability, And High-Temperature Properties Of Doped Lacro3-Based Refractory Ceramics And Composites For Harsh Environments Sensing Applications, Javier A. Mena

Graduate Theses, Dissertations, and Problem Reports (ETD)

In order to test and monitor the operational stability and conditions of various energy, transportation, and manufacturing systems and their components, accurate sensors capable of operating at temperatures over 1000 °C in various environments for long durations are required. In addition, many of these harsh environmental systems do not permit sensors to be directly inserted into the environment, so the sensors need to be embedded into the surrounding support or thermal protective materials. Some technological and industrial applications that require the use of harsh environment conditions sensing include nuclear and chemical reactors, jet engines, heavyduty gas turbines, rotating bearings in …

Discovering And Understanding High Performance Materials Using Density Functional Theory: Quantum Mechanical Simulations And The Consequences Of Symmetry, Olivia M. Pavlic

Graduate Theses, Dissertations, and Problem Reports (ETD)

There are two primary ways that atomic level modeling data is used: materials prediction and understanding materials properties. This dissertation work encom- passes two studies, each of which explore one application. Both studies rely on the highly successful density functional theory (DFT) formalism but differ in that two different implementations of DFT are used on two different high performance materials. The first study on bulk magnesium (Mg) metal alloys explores materials prediction and relies on VASP, a commercially maintained plane-wave DFT code which has been used extensively to successfully study a wide range of materials. [1] The approach used in …

Emission Spectroscopy Of Ingaas Quantum Dots Via High-Resolution Fabry-Perot Interferometer, Raju Bhai Kc

Graduate Theses, Dissertations, and Problem Reports (ETD)

Single photons emitted from self-assembled quantum dots have been widely studied to use as a promising qubit for quantum information processing. Therefore, it is critical to fully understand the emission spectra from the quantum dot's excitation if we want to use a single photon as a quantum bit. It is almost impossible to produce rotationally symmetric quantum dots due to various growth conditions and restrictions. So the real quantum dots do not have a perfectly symmetric structure. A broken rotational symmetry causes an asymmetric exchange interaction between electron and hole, leading to a fine structure splitting between two excited states. …

Development Of Computational Methods For Electronic Structural Characterization Of Strongly Correlated Materials: From Different Ab-Initio Perspectives, Uthpala K. Herath

Graduate Theses, Dissertations, and Problem Reports (ETD)

The electronic correlations in materials drive a variety of fascinating phenomena from magnetism to metal-to-insulator transitions (MIT), which are due to the coupling between electron spin, charge, ionic displacements, and orbital ordering. Although Density Functional Theory (DFT) successfully describes the electronic structure of weakly interacting material systems, being a static mean-field approach, it fails to predict the properties of Strongly Correlated Materials (SCM) that include transition and rare earth metals where there is a prominent electron localization as in the case of d and f orbitals due to the nature of their spatial confinement.

Dynamical Mean Field Theory (DMFT) is …

From Evaluating The Performance Of Approximations In Density Functional Theory To A Machine Learning Design, Pedram Tavazohi

Graduate Theses, Dissertations, and Problem Reports (ETD)

Density-functional theory (DFT) has gained popularity because of its ability to predict the properties of a large group of materials a priori. Even though DFT is exact, there are inaccuracies introduced into the theory due to the approximations in the exchange-correlation (XC) functionals. Over the 50 years of its existence, scientists have tried to improve the design of the XC functionals. The errors introduced by these functionals are not consistent across all types of solid-state materials. In this project, a high throughput framework was utilized to compare the theoretical DFT predictions with the experimental results available in the Inorganic Crystal …

Hot-Carrier Dynamics And Transport Mechanisms In Inas/Alassb Multiple Quantum Wells, Herath Pathiranage Janaka Chathuranga Piyathilaka

Graduate Theses, Dissertations, and Problem Reports (ETD)

Semiconductor photovoltaics convert light into electricity through the extraction of photo-excited charge carriers. Among the most important parameters for a photovoltaic cell are good optical absorption in the desired region of the electromagnetic spectrum, and sufficient excited-state lifetimes and mobilities of the photocarriers to allow for charge separation and extraction before recombination. For solar cell applications there are significant challenges to overcome to improve the efficiency of the light-to-electricity conversion. The cells are most commonly made of silicon, which has a nearly perfect bandgap for absorbing the most solar radiation, an indirect bandgap to give a long photocarrier lifetime and …

Characterization And Coherent Spin Selective Manipulation Of Quantum Dot Energy Levels, Tristan Anthony Wilkinson

Graduate Theses, Dissertations, and Problem Reports (ETD)

Semiconductor quantum dots (QDs) are promising candidates to fulfill a wide range of applications in real-world quantum computing, communication, and networks. Their excellent optical properties such as high brightness, single-photon purity, and narrow linewidths show potential utility in many areas. In order to realize long term goals of integration into complex and scalable quantum information systems, many current challenges must be overcome. One of these challenges is accomplishment of all necessary computing operations within a QD, which might be enabled by coherent manipulation of single QD energy level structures. In the realm of scalability for quantum devices, a way to …

Charge Dynamics Of Inas Quantum Dots Under Resonant And Above-Band Excitation, Gary R. Lander Jr

Graduate Theses, Dissertations, and Problem Reports (ETD)

Research involving light-matter interactions in semiconductor nanostructures has been an interesting topic of investigation for decades. Many systems have been studied for not only probing fundamental physics of the solid state, but also for direct development of technological advancements. Research regarding self-assembled, epitaxially grown quantum dots (QDs) has proven to be prominent in both regards. The development of a reliable, robust source for the production of quantum bits to be utilized in quantum information protocols is a leading venture in the world of condensed matter and solid-state physics. Fluorescence from resonantly driven QDs is a promising candidate for the production …

Topic Modeling And Cultural Nature Of Citations, Marie Coraline Dumaz

Graduate Theses, Dissertations, and Problem Reports (ETD)

Ever since the beginning of research journals, the number of academic publications has been increasing steadily. Nowadays, especially, with the new importance of online open-access journals and databases, research papers are more easily available to read and share. It also becomes harder to keep up with novelties and grasp an idea of the general impact of a given researcher, institution, journal, or field. For this reason, different bibliometric indicators are now routinely used to classify and evaluate the impact or significance of individual researchers, conferences, journals, or entire scientific communities. In this thesis, we provide tools to study trends in …

Equilibrium And Non-Equilibrium Ultrafast Carrier Transport And Dynamics In Chalcopyrite Semiconductors, Rishmali Thanuja Sooriyagoda

Graduate Theses, Dissertations, and Problem Reports (ETD)

Chalcopyrite crystals in the II-IV-V₂ family have received significant interest due to their high nonlinearity, composition-tunable bandgaps, wide transparency windows, and high damage threshold. These semiconductors have been explored for electromagnetic (EM) screening, spintronic and photovoltaic applications, making them good optical and optoelectronic materials. This thesis uses terahertz spectroscopy to understand optical, electronic, and vibrational dynamical processes in CdGeP₂, ZnGeP₂ and CdSiP₂ chalcopyrite semiconductors.

We have employed Terahertz time-domain spectroscopy to investigate temperature-dependent ground-state properties of bulk chalcopyrite crystals that can be related to electronic transport and electron-lattice interactions. The complex spectra provide refraction and …

Experimental Investigations Of Contact Friction And Transport Properties Of Monolayer And Bilayer Graphene, Prakash Gajurel

Graduate Theses, Dissertations, and Problem Reports (ETD)

Results obtained from experimental investigations of contact friction in monolayer and bilayers graphene and the related effects on their transport properties are presented here along with their discussion and interpretation. For this purpose, chemical vapor deposited (CVD) graphene samples on SiO₂/Si were prepared. The samples were characterized by atomic force microscopy (AFM), Raman and X-ray photoelectron spectroscopy (XPS). Summaries of the results are given below.

Defects-controlled friction in graphene is of technological importance but the underlying mechanism remains a subject of debate. The new results obtained from the analysis of lateral force microscopy images revealed that the contact …

Majorana Nanostructures And Their Electrostatic Environment, Benjamin David Woods

Graduate Theses, Dissertations, and Problem Reports (ETD)

Majorana zero modes (MZMs) are zero-energy excitations emerging in one- and two-dimensional topological superconductors. These exotic modes have attracted much attention in the last decade due to their topological protection and non-Abelian statistics, which make them possible building blocks for topological quantum computation. In particular, semiconductor-superconductor (SM-SC) nanostructures have attracted the most attention with several measurements being consistent with the presence of MZMs. Debate continues, however, whether MZMs or topologically-trivial Andreev bound states are responsible for such measurements.

In order to interpret experimental results distinguishing MZMs from Andreev bound states and gain a better understanding of what conditions need to …

On Demand Nanoscale Phase Manipulation Of Vanadium Dioxide By Scanning Probe Lithography, Dustin Schrecongost

Graduate Theses, Dissertations, and Problem Reports (ETD)

This dissertation focuses on nanoscale phase manipulations of Vanadium Dioxide. Nanoscale control of material properties is a current obstacle for the next generation of optoelectronic and photonic devices. Vanadium Dioxide is a strongly correlated material with an insulator-metal phase transition at approximately 345 K that generates dramatic electronic and optical property changes. However, the development of industry device application based on this phenomenon has been limited thus far due to the macroscopic scale and the volatile nature of the phase transition. In this work these limitations are assessed and circumvented.

A home-built, variable temperature, scanning near-field optical microscope was engineered …

Experimental And Computational Exploration Of The Dilute Magnetic Delafossite Cual1-Xfexo2 Alloys, Mina Aziziha

Graduate Theses, Dissertations, and Problem Reports (ETD)

CuAlO₂ is among several ternary delafossites, which is a rare p-type semiconductor with potential applications as a transparent conductive oxide, photocatalyst, and spintronics when doped with transition metal ions. Reported in this thesis are results from our investigations of CuAl_1-xFe_xO₂ (x = 0 to1) with a focus on the x-dependence of structural, magnetic, vibrational, optical properties, and the role of defects and impurities. Samples are prepared by solid-state reactions.

We performed a complete study of magnetic properties to investigate the possibility of room temperature ferromagnetic alloys, which are used in …

Ultrafast Optical Properties Of La0.7sr0.3mno3 Thin Films, Saeed Yousefi Sarraf

Graduate Theses, Dissertations, and Problem Reports (ETD)

Thin film solids often exhibit different physical properties in the ultra-thin regime. Enhancement of surface to bulk ratio results in the domination of surface/interface related phenomena such as surface recombination. Moreover, in the ultra-thin regime, quantum size and quantum confinement effects can alter the band gap of the system and constrain the strain wave propagation in the thin film. Ultrafast properties of solids can also be drastically altered in the ultra-thin regime due to the aforementioned phenomena. Experimentally, observation of these phenomena is challenging due to the insufficient material to absorb and interact with the electromagnetic wave. This dissertation addresses …

Synthesis Of Graphene Using Plasma Etching And Atmospheric Pressure Annealing: Process And Sensor Development, Andrew Robert Graves

Graduate Theses, Dissertations, and Problem Reports (ETD)

Having been theorized in 1947, it was not until 2004 that graphene was first isolated. In the years since its isolation, graphene has been the subject of intense, world-wide study due to its incredibly diverse array of useful properties. Even though many billions of dollars have been spent on its development, graphene has yet to break out of the laboratory and penetrate mainstream industrial applications markets. This is because graphene faces a ‘grand challenge.’ Simply put, there is currently no method of manufacturing high-quality graphene on the industrial scale. This grand challenge looms particularly large for electronic applications where the …

The Structural Information Filtered Features Potential For Machine Learning Calculations Of Energies And Forces Of Atomic Systems., Jorge Arturo Hernandez Zeledon

Graduate Theses, Dissertations, and Problem Reports (ETD)

In the last ten years, machine learning potentials have been successfully applied to the study of crystals, and molecules. However, more complex materials like clusters, macro-molecules, and glasses are out reach of current methods. The input of any machine learning system is a tensor of features (the most universal type are rank 1 tensors or vectors of features), the quality of any machine learning system is directly related to how well the feature space describes the original physical system. So far, the feature engineering process for machine learning potentials can not describe complex material. The current methods are highly inefficient …

Novel Computational Methods For Catalytic Applications, Gihan Uthpala Panapitiya

Graduate Theses, Dissertations, and Problem Reports (ETD)

Thiolate protected nanoclusters gold nanoparticles are gaining interest of many researchers due to their promising applications in a variety of fields the development of synthesizing techniques capable of producing atomically precise nanoclusters with high purity. Au₂₅(SR)₁₈ is one of the widely studied nanoclsuters due its remarkable stability. In this first part of this study, we explore the structural, electronic and catalytic properties of bimetallic Au_25−xAg_x(SR)₁₈ (for x = 6, 7, 8). Due to the combinatorial enormity of the total number of possible alloyed isomers, we choose a randomly selected subset corresponding to …

Depth Dependent Atomic Valence Determination In La0.7sr0.3mno3 Thin Films Using Synchrotron Techniques, Robbyn B. Trappen

Graduate Theses, Dissertations, and Problem Reports (ETD)

The valence of atoms often has a strong effect on the properties of materials, such as magnetism, conductivity, and superconductivity. The atomic valence is often perturbed at the surface and/or interface and this deviation may play a strong role in many physical phenomena such as interfacial coupling and dead layers, both magnetic and electric. In this dissertation, I present a non-destructive approach of combining two X-ray absorption detection modes, electron yield and fluorescence, with very different probing depths in conjunction with theory to map out the layer-by-layer valence of a thin film.

The weighted average Mn atomic valence as measured …

Application Of Global Search Methods To Materials Prediction And Design, Adam J. Payne

Graduate Theses, Dissertations, and Problem Reports (ETD)

Due to increased availability and power of computational resources over the past few decades, prediction and design of novel materials using computational methods has become feasible. Simulation of material systems has become vital to the further realization of novel material systems. In order to ascertain physical properties, accurate determination and identification of stable crystalline structures is necessary. Additionally, further identification of novel properties, such as magnetic moments or orbital occupation, is necessary to further realize this goal. Global search methods provide a path to accurate prediction of these properties. In this dissertation, the Firefly algorithm and minima hopping methods are …