Condensed Matter Physics Commons^™

Electronic Transport In Twisted Bilayer Tungsten Diselenides, Walid Zaher

Theses and Dissertations

This thesis investigates density waves (DWs) in twisted bilayer tungsten diselenide (tWSe₂) using a mean field approximation, with a focus on electron-electron interactions, and the system’s free energy at zero temperature. For the mean field approximation, the study initially employed same-spin nesting vectors, which were found insufficient to induce DWs formation. In contrast, when opposite-spin nesting vectors were used, DWs emerged, indicating that these vectors can support DWs formation. The plots were produced under perfect nesting conditions, where van Hove singularities (VHS) occur. At zero temperature, perfect nesting provides a complete picture of the upper limit of DWs formation, as …

Enhanced Vapour Detection Through Electrospun Metal-Oxide Nanofibers, Sri Varshini K Ms

Theses and Dissertations

The objective of this work is to fabricate metal oxide-based nanofibers, which helps in monitoring indoor air quality, which is deteriorating due to VOCs like Formaldehyde, Toluene, and Ammonia, commonly found in paints, plywood, and adhesives. Prolonged exposure to these VOCs can affect the respiratory and nervous system. They are classified as carcinogens by the IARC.

Based on the analysis, this work was framed to deposit Fe2O3, NiO, and ZnO/Fe2O3 as well ZnO/NiO and Fe2O3/NiO nanofibers on the glass substrate through horizontal electrospinning method. The obtained nanofibers are vacuum annealed at 50 ℃ for 30 mins to remove the water …

A Fault-Tolerant Exchange-Coupled Spin-Ensemble Qubit At Elevated-Temperatures, Aniruddha Chakraborty

Theses and Dissertations

This thesis introduces a novel qubit architecture: the ferromagnetic exchange-coupled spin ensemble qubit (E-qubit), designed to address the noise-induced instability. In this work, the time evolution of the ensemble’s density matrix is studied using the Liouville–von Neumann equation. To benchmark against a single-spin qubit, the gate fidelity of an E-qubit is computed in the presence of thermal noise. Coherence time is also analyzed under identical thermal condition and a linear scaling is observed with qubit size . The results show that, at 6 K , the gate fidelity error (0.7 % ) of the seven- spin ensemble is an order …

Periodic Trends In The Electronic And Magnetic Structure Of Superatomic 3d Transition Metal Chalcogenide Clusters, Gabriel Bohannon

Theses and Dissertations

We have systematically investigated the electronic structure of octahedral transition metal chalcogenide clusters, TM₆S₈(CO)₆, in which the transition metal atoms are from the 3d series in order to identify if periodic properties emerge. We were motivated by the identification of closed electronic shells with electron counts of 96, 100 and 114 in similar clusters from the 4d and 5d transition metal series. Further motivation was the finding of a dual-shell closing in the Fe₆S₈(CN)₆^5- cluster. This cluster is stabilized with a large spin magnetic moment due to the …

Mg3sb2-Based Materials For Mid-Temperature Thermoelectric Application, Veera Prabhu K

Theses and Dissertations

Recently, there has been growing research in the scientific community regarding the conversion of heat flux into electricity, which has proven effective in mitigating energy crises. Solid-state thermoelectric (TE) devices use the Seebeck effect to efficiently convert waste heat into electricity. Traditional materials contain toxic, rare, and expensive elements like Lead, Tellurium, and Germanium that restrict large-scale production, commercialization, and practical utilization.

Recently, Mg3Sb2-based materials have been attractive due to their remarkable characteristics, including abundance, affordability, and environmental friendliness. Furthermore,n-type Mg3Sb2-based materials exhibit high TE performance because of their high band degeneracy in the conduction band minimum (CBM), and low …

Effect Of Annealing On Photoluminescence From Defects In Gan, Oleksandr Andrieiev

Theses and Dissertations

Annealing is a critical process in modern GaN technology, essential for achieving p-type conductivity by activating the Mg_Ga acceptor, as first demonstrated by Shuji Nakamura in the early 1990s. Despite the omnipresence of hydrogen as an impurity in GaN crystals, the precise mechanisms governing hydrogen diffusion and acceptor passivation remain only partially understood. The presented research investigates the effects of annealing-induced activation and hydrogen passivation on C and Be acceptors in GaN grown by MOCVD, HVPE, and MBE methods. We explored these effects by using several annealing techniques, gas compositions, and thermal regimes. A transient behavior between the C …

Photoluminescence Of Beryllium-Related Defects In Gallium Nitride, Mykhailo Vorobiov, Mykhailo Vorobiov

Theses and Dissertations

This study explores the potential of beryllium (Be) as an alternative dopant to magnesium (Mg) for achieving higher hole concentrations in gallium nitride (GaN). Despite Mg prominence as an acceptor in optoelectronic and high-power devices, its deep acceptor level at 0.22 eV above the valence band limits its effectiveness. By examining Be, this research aims to pave the way to overcoming these limitations and extend the findings to aluminum nitride and aluminum gallium nitride (AlGaN) alloy. Key contributions of this work include. i)Identification of three Be-related luminescence bands in GaN through photoluminescence spectroscopy, improving the understanding needed for further material …

Quantum Computers For Nuclear Physics, Muhammad F. Yusf

Theses and Dissertations

We explore the paradigm shift in quantum computing and quantum information science, emphasizing the synergy between hardware advancements and algorithm development. Only now have the recent advances in quantum computing hardware, despite a century of quantum mechanics, unveiled untapped potential, requiring innovative algorithms for full utilization. Project 1 addresses quantum applications in radiative reactions, overcoming challenges in many-fermion physics due to imaginary time evolution, stochastic methods like Monte Carlo simulations, and the associated sign problem. The methodology introduces the Electromagnetic Transition System and a general two-level system for computing radiative capture reactions. Project 2 utilizes Variational Quantum Eigensolver (VQE) to …

Oxidation Resistance Of An Atomically Flat Cu(111) Surface: A First-Principles Study, Bipin Lamichhane

Theses and Dissertations

The first-principles calculation based on density functional theory (DFT) was used to study the oxidation resistance of atomically flat and atomic-step edges of Cu(111), diffusion of Cu atoms in different surfaces of alumina and interface properties of alumina and Cu(111), and magnetic properties of Mn-substituted strontium hexaferrite. The dissociation of oxygen molecules is the primary reason for the corrosion of metals, which deteriorates their application. Cu(111) flat surface, mono-atomic, and multi-atomic step edges were used to study oxygen diffusion. Penetration of oxygen on a Cu(111) flat surface requires high energy, indicating oxidation resistance. Our DFT result of oxygen diffusion into …

Using Superatomic Clusters And Charge Transfer Ligands To Control Electronic Characteristics Of Phosphorene Nanoribbons And Phosphorene Monolayer, Ryan Lambert

Theses and Dissertations

Phosphorene is a two-dimensional electron poor p-type semiconductor with high carrier mobility and great promise for applications in electronics and optoelectronics. As the main theme in this dissertation, the following work represents different investigations of various electronic properties associated with phosphorene. Most notable are the findings on charge transfer doping with metal-chalcogenide superatoms which displays novel control of the two most important properties of a semiconductor – the band gap energy and the nature of carriers. By tuning the width of the gap and p-/n-type character of conduction, we gain control over a material’s capacity to play a certain role …

Quantum Capacitance Investigation Of Different Tas2 Polymorphs For Energy Storage Applications – First Principles Study, Mahmoud Elattar

Theses and Dissertations

Energy is an essential requirement, which has a growing demand due to the growth of population and the world transformation into electronic. More than 70% of energy resources are fossil-fuel based which has an environmental impact due to the CO₂ emissions. Energy hubs for Fossil-fuel to electric energy conversion, controlled CO₂ emissions processing units, and energy storage system are key factors for a smooth transition to green energy without lack of energy supplies, where electrical energy storage systems (ESS) are key enablers to achieve that. One of the effective components which determines the ESS efficiency is the electrode …

Periodic Trends In The Infrared And Optical Absorption Spectra Of Metal Chalcogenide Clusters, Alain Ward

Theses and Dissertations

We have investigated the Optical absorption, Infrared spectra, Binding Energies, and various other cluster properties to determine the existence of periodic trend for Transition Metal Chalcogenide Clusters ligated with CO ligands. We were motivated to answer the question of whether periodic behavior can be observed in properties of octahedral metal-chalcogenide clusters. We have used the Amsterdam Density Functional code to calculate the electronic structure of Transition Metal Chalcogenide Clusters using gradient-corrected density functional theory. We determined the existence of several periodic trends in properties of octahedral Transition Metal Chalcogenide Clusters TM₆Se₈(CO)₆. To investigate these …

Nanoengineered Materials For Energy Conversion & Storage Applications: A Density Functional Theory Study, Ahmed Biby

Theses and Dissertations

The conventional approach for the development of novel materials has become long relative to the desired product development cycle. Thus, the sluggish pace of the development of materials within the conventional approach hinders the rapid transformation of the scientific outcomes into useful technological products. To this end, the field of hierarchical materials informatics evolved to bridge this gap. In this field, the multiscale material internal structure is considered the starting point and the core of this approach. This being said, the density functional theory (DFT) was used to generate useful materials data for the advancement of the hierarchical materials data-bases …

Equations Of State For Warm Dense Carbon From Quantum Espresso, Derek J. Schauss

Theses and Dissertations

Warm dense plasma is the matter that exists, roughly, in the range of 10,000 to 10,000,000 Kelvin and has solid-like densities, typically between 0.1 and 10 grams per centimeter. Warm dense fluids like hydrogen, helium, and carbon are believed to make up the interiors of many planets, white dwarfs, and other stars in our universe. The existence of warm dense matter (WDM) on Earth, however, is very rare, as it can only be created with high-energy sources like a nuclear explosion. In such an event, theoretical and computational models that accurately predict the response of certain materials are thus very …

Ligand Effects On Electronic, Magnetic, And Catalytic Properties Of Clusters And Cluster Assemblies, Dinesh Bista 9288522

Theses and Dissertations

Ligands commonly protect metallic clusters against reacting with outside reactants. However, ligands can also be used to control the redox properties enabling the formation of super donors/acceptors that can donate/accept multiple electrons. This thesis focuses on how the ligands can be used to control the electronic and magnetic features of clusters and ligand stabilized cluster-based assemblies, leading to nano pn junctions with directed transport, the possibility of light-harvesting, and catalysts for cross-coupling reactions. The thesis addresses three distinct classes of clusters and their applications. The first class of cluster “metal chalcogen clusters” is the central idea of the thesis focused …

Electron Emission And Transport Properties Database For Spacecraft Charging Models, Phil Lundgreen

Theses and Dissertations

Modeling the rate and likelihood of spacecraft charging during spacecraft mission is critical to determine mission length, proposed spacec­raft attitude, and spacecraft design. The focus of this work is the creation and utilization of a database of secondary electron yield (SEY) measurements for a host of materials to increase accuracy in spacecraft modeling. Traditional methods of SEY data selection for input into spacecraft charging codes typically include the use of compiled materials databases incorporated in charging codes or selecting values from a specific scientific study. The SEY database allows users to select data inputs based upon the details associated with …

Studies On Secondary Electron Emission Induced Charging In Dielectric Materials: Novel Methods And Applications For Space And Plasma Technologies, Leandro Olano Garcia

Theses and Dissertations

The interaction of ionizing radiation with matter is of critical importance in many areas of science and technology such as space and plasma technology. Secondary electron emission is a direct consequence of electron irradiation on materials. To characterize materials in terms of secondary electron emission, the secondary emission yield (SEY) and the energy spectra of the secondary electrons are key physical properties. Secondary emission yields of materials are usually too high to avoid Multipactor effect or other related phenomena in applications for space. In addition, the measurement of electron energy spectra of secondary electrons in dielectric materials is a challenge …

Electric Field Control Of Fixed Magnetic Skyrmions For Energy Efficient Nanomagnetic Memory, Dhritiman Bhattacharya

Theses and Dissertations

To meet the ever-growing demand of faster and smaller computers, increasing number of transistors are needed in the same chip area. Unfortunately, Silicon based transistors have almost reached their miniaturization limits mainly due to excessive heat generation. Nanomagnetic devices are one of the most promising alternatives of CMOS. In nanomagnetic devices, electron spin, instead of charge, is the information carrier. Hence, these devices are non-volatile: information can be stored in these devices without needing any external power which could enable computing architectures beyond traditional von-Neumann computing. Additionally, these devices are also expected to be more energy efficient than CMOS devices …

Nuclear Magnetic Resonance Characterization Of Dynamics In Novel Electrochemical Materials, Christopher T. Mallia

Theses and Dissertations

As our daily use of electronics and electronic technology grows, so does the societal need for sustainable, renewable and portable electrical power. To this end, materials of interest in the electrochemical world are needed to advance the frontier of battery science and energy storage technologies so that a safer, more efficient and reliable electrical future can be realized. This work focuses on characterization of materials primarily of interest for use as electrolytes in rechargeable Lithium-Ion Batteries (LIBs). Despite their extraordinary power, LIB application in certain fields, such as in electric vehicles, has been limited due to performance and safety concerns. …

Theoretical Studies Of The Structure And Stability Of Metal Chalcogenide Crntem (1≤N≤6, 1≤M≤8) Clusters, Fnu Sweta Prabha

Theses and Dissertations

In the presented work, first principle studies on electronic structure, stability, and magnetic properties of metal chalcogenide, Cr_nTe_m clusters have been carried out within a density functional framework using generalized gradient functions to incorporate the exchange and correlation effects. The energetic and electronic stability was investigated, and it was found that they are not always correlated as seen in the cluster Cr₆Te₈ which has smaller gap between its HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital) and a high electron affinity of 3.39 eV indicating lower electronic stability whereas higher fragmentation …

The Structure And Stability Of Cationic Metal-Benzene Clusters, Daniel P. Rabayda

Theses and Dissertations

We have investigated the size-dependent stability and structure of benzene, aluminum-benzene, and vanadium-benzene clusters. Motivated by gas-phase experimental studies performed by an experimental collaborator, we have used first-principle electronic structure methods to identify the structure of Al⁺(Bz)_n, V⁺(Bz)_n, and Bz_n clusters. Our studies reveal that cationic aluminum-benzene clusters have a magic number of 13, and that its high stability may be understood by analyzing the structure of the cluster. We also investigate the structure of vanadium-benzene clusters which have a magic number of 2. Here I examine the benzene-cation and benzene-benzene …

Electronic And Geometric Structure Of Alnom And Alnom +, Albert R. Armstrong

Theses and Dissertations

Generally, the electronic stability of aluminum clusters is associated with either closed electronic shells of delocalized electrons, or aluminum in the +3 state. To explore alternative routes for electronic stability in aluminum oxide clusters, theoretical methods were used to examine the geometric and electronic structure of Al_nO_m (2≤n≤7; 1≤m≤10) clusters. Two types of electronically stable clusters with large HOMO-LUMO gaps were identified the first being Al_2nO_3m clusters with a +3 oxidation state on the aluminum, and the second being planar clusters such as Al₄O₄, Al₅O₃, Al …

Straintronic Nanomagnetic Devices For Non-Boolean Computing, Md Ahsanul Abeed

Theses and Dissertations

Nanomagnetic devices have been projected as an alternative to transistor-based switching devices due to their non-volatility and potentially superior energy-efficiency. The energy efficiency is enhanced by the use of straintronics which involves the application of a voltage to a piezoelectric layer to generate a strain which is ultimately transferred to an elastically coupled magnetostrictive nanomaget, causing magnetization rotation. The low energy dissipation and non-volatility characteristics make straintronic nanomagnets very attractive for both Boolean and non-Boolean computing applications. There was relatively little research on straintronic switching in devices built with real nanomagnets that invariably have defects and imperfections, or their adaptation …

Photoluminescence From Gan Co-Doped With C And Si, Mykhailo Vorobiov

Theses and Dissertations

This thesis devoted to the experimental studies of yellow and blue luminescence (YL and BL relatively) bands in Gallium Nitride samples doped with C and Si. The band BL_C was at first observed in the steady-state photoluminescence spectrum under high excitation intensities and discerned from BL1 and BL2 bands appearing in the same region of the spectrum. Using the time-resolved photoluminescence spectrum, we were able to determine the shape of the BL_C and its position at 2.87 eV. Internal quantum efficiency of the YL band was estimated to be 90\%. The hole capture coefficient of the BL_{C …}

Study Of The Photoluminescence Spectra Of Mg-Doped Gan, Puranjan Ghimire

Theses and Dissertations

We have studied luminescence properties of Mg-doped GaN grown by hydride vapor phase epitaxy. Steady state photoluminescence (PL) spectra have been analyzed. Exciton, ultraviolet luminescence (UVL) and blue luminescence (BL) bands are the dominant PL bands in the spectra. At low temperature, Exciton and UVL bands show almost no shift with excitation intensity, whereas the BL band blueshifts by almost 0.4 ���� with increasing excitation intensity by seven orders of magnitude. Such shifting nature of bands with excitation intensity is explained by assuming that the BL band is detected from the region of the sample where potential fluctuations are very …

Electronic Structure And Stability Of Ligated Superatoms And Bimetallic Clusters, William H. Blades

Theses and Dissertations

Quantum confinement in small metal clusters leads to a bunching of states into electronic shells reminiscent of shells in atoms. The addition of ligands can tune the valence electron count and electron distribution in metal clusters. A combined experimental and theoretical study of the reactivity of methanol with Al_nI_m⁻ clusters reveals that ligands can enhance the stability of clusters. In some cases the electronegative ligand may perturb the charge density of the metallic core generating active sites that can lead to the etching of the cluster. Also, an investigation is conducted to understand how the bonding …

Time-Resolved Photoluminescence Studies Of Point Defects In Gan, Joy Dorene Mcnamara

Theses and Dissertations

Time-resolved photoluminescence (TRPL) measurements paired with steady-state photoluminescence (SSPL) measurements can help to determine the PL lifetime, shape and position of unresolved bands, capture coefficients, and concentrations of free electrons and defects.PL bands that are obscured in the SSPL spectra can be accurately revealed by TRPL measurements. TRPL measurements are able to show if the PL band originates from an internal transition between different states of the same defect. The main defect-related PL bands in high-purity GaN grown by hydride vapor phase epitaxy (HVPE) which have been investigated are the ultraviolet, blue, green, yellow and red luminescence bands (UVL, BL, …

Non-Conventional Approaches To Syntheses Of Ferromagnetic Nanomaterials, Dustin M. Clifford

Theses and Dissertations

The work of this dissertation is centered on two non-conventional synthetic approaches to ferromagnetic nanomaterials: high-throughput experimentation (HTE) (polyol process) and continuous flow (CF) synthesis (aqueous reduction and the polyol process). HTE was performed to investigate phase control between Fe_xCo_1-x and Co_3-xFe_xO_y. Exploration of synthesis limitations based on magnetic properties was achieved by reproducing M_s=210 emu/g. Morphological control of Fe_xCo_1-x alloy was achieved by formation of linear chains using an H_ext. The final study of the Fe_xCo_1-x chains used DoE to …

Surface Photovoltage Transients For P-Type Algan, Karen L. Phumisithikul

Theses and Dissertations

There is an understanding of surface photovoltage (SPV) behavior for GaN, yet little is known about the SPV behavior for AlGaN. In this work, a Kelvin probe was used to measure the SPV for p-type AlGaN. Very slow SPV transients were found in AlGaN, which could not be explained with a simple thermionic model. A possible explanation of this behavior is the segregation of impurities to the surface, which causes significant reduction of the depletion region width (down to 2 nm), with carrier tunneling and hopping becoming the dominant mechanisms responsible for the SPV transients. To verify this assumption, …

Silicon Nanostructures For High Capacity Anodes In Lithium Ion Batteries, Tyler M. Selden

Theses and Dissertations

In this study we looked at several different silicon nanostructures grown for the purpose of optimizing anodes for lithium ion batteries. We primarily focused on two distinct types of structures, nanospirals, and Rugate structures. The samples were designed to have the mechanical robustness to endure the massive expansion caused by lithiation of silicon. All of the samples were grown using an electron beam evaporator. Scanning electron microscope images show that we have achieved the desired structural growth. The spirals were shown to have an average diameter of 343 nm on polished copper, and 366 nm on unpolished copper. The Rugate …