Physical Sciences and Mathematics Commons^™

First Principles Investigation Of Energy Harvesting Materials For Green Environment, Mehreen Javed

Dissertations

The cutting-edge research of materials enables the discovery of novel energy harvesting materials. In this project the structural, electronic, magnetic, thermodynamic, thermoelectric, and optical properties of different energy harvesting materials are studied. The main objective of this work is primarily to study thermoelectrically efficient half-heuslers and photovoltaically active perovskites. Variant schematics of innovative compounds with defect introduction are investigated. The compositionally altered compounds designed by introducing crystallographic defects in terms of substitutional or interstitial dopants, offer new trends of material properties. To accomplish the task, Density Functional theory based computational packages (VASP and Wein2K) are used. Using defect and strain …

First-Principles Calculations On The Electronic Structure, Mechanical, Vibrational, And Thermal Properties Of The Ca₃Bin Antiperovskite Alloy, Reem Maher Mohamad

Theses

Antiperovskites are the counterparts of perovskites. They have diverse properties that make them physically rich and technologically relevant. In the recent years, the alkaline earth based antiperovskites, especially the ones with small semiconductor bandgap, have captured tremendous attention due to their properties which make them efficient to be used in optoelectronic and thermoelectric applications. In this thesis, we are shading light on the alkaline antiperovskite 𝐶𝑎₃𝐵𝑖𝑁 due to its narrow bandgap. Thus, it can be considered as a promising candidate for thermoelectric and optoelectronic applications. Specifically, it is used to harvest waste thermal energy into electricity at low …

Controlling Electro-Magnetic Functionality Of Ruthenates By Heterostructure Design, Zeeshan Ali

LSU Doctoral Dissertations

Perovskite oxides (ABO₃) show wide range of functionalities originating from interplay of structural, spin, charge, and orbital degrees of freedoms. The bulk perovskite structure could be controlled via conventional chemical substitution, though exploiting heterostructure engineering novel ground states could be observed which otherwise are absent in bulk. In this thesis, the interest is to explore the electro-magnetic phenomena as complex oxides are confined in heterostructures.

I first investigate electromagnetic properties of ultrathin epitaxial ruthenate: SrRuO₃ (SRO); spatially confined between SrTiO₃ (STO) i.e., STO⁵-SROⁿ-STO⁵ with n = 1- and 2-unit cells. It …

Electrical And Optical Characterization Of Two-Dimensional Semiconductors Using Ultrafast Spectroscopy, Pan Adhikari

All Dissertations

The emergence of two-dimensional (2D) layered materials provides unprecedented opportunities for studying excitonic physics due to the strong Coulomb interaction between the electron-hole pair. Because of the reduced dimensionality and weak dielectric screening, the exciton is stable at room temperature, unlike bulk semiconductors. The evolution from low to high carrier density for optical gain in 2D semiconductors involves insulating exciton gas, exciton condensation, co-existence of various excitonic complexes, electron-hole plasmas (EHPs), or electron-hole liquids (EHLs), leading to the Mott transition. Strong interaction among the excitons, such as exciton-exciton annihilation (EEA), serves as a hot-carrier generation. A bound exciton dissociates into …

The Correlation Between The Effects Of Strain And Stochiometric Coefficient On The Magnetic Properties Of Srsno₃ And Sr₃Sno, Amal Sameh Kashcoul

Theses

Perovskites (ABX₃) are one of the most prominent families of crystalline alloys have received excellent research attention globally because of their diverse multi-functionalities and the interesting physics underpinning them. On the other hand, antiperovskites (X₃BA) are electronically inverted perovskite derivates, yet they are not an insignificant class of functional materials. Antiperovskites, inheriting the flexible structural characteristics of perovskites and rich in cations at X sites, display unusual chemical and physical properties. The SrSnO₃ is a distinctive perovskite oxide in that it possesses a higher electron conductivity despite its sizeable optical band gap. This dissertation has …

Understanding The Degradation Mechanism In Methyl Ammonium Lead Halide Perovskite And Black Phosphorene Via Electrical Transport Study, Huda Saleh Aljeailan

Theses and Dissertations--Physics and Astronomy

This work seeks to understand the degradation mechanism of technically important material systems such as black phosphorene (BP), arsenic phosphorene (AsP) and Methyl ammonium lead iodide (CH₃NH₃PbI₃) perovskite. Degradation studies were conducted by studying the in-situ electrical transport properties (resistance and thermoelectric power (TEP)) of these materials in vacuum (under annealed condition) and after exposure to the ambient air.

BP and both exhibited p-type semiconducting (positive TEP) behavior under annealed conditions and the changes in their transport properties upon exposure to ambient air can be explained as due to the charge transfer between the …

Nonlinear Optical Studies Of Interfacial Ferroelectricity And Strain Distribution In Perovskite Dielectric Films, Tony Le

Dissertations, Theses, and Capstone Projects

Dielectric and ferroelectric perovskite films have been model energy storage structures for their low-dielectric loss, extremely high charge-discharge speed, and good temperature stability, yet there is still much to understand about the material’s limitations. This dissertation presents a detailed understanding of the strain-induced ferroelectricity at the boundary between a strontium titanate (SrTiO₃) ultrathin film epitaxially grown on a germanium (Ge) substrate through optical second harmonic generation (SHG), and the polydomain distribution in the Zr-doped BaTiO₃ (BZT) films by time-resolved pump-probe spectroscopy.

First, SHG measurements were performed to reveal interfacial ferroelectricity in the epitaxial SrTiO₃/Ge (100) …

Effects Of Structure, Crystallographic Orientation, And Dimensionality On Emergent Properties Of Transition Metal Oxide Thin Films, Prahald Siwakoti

LSU Doctoral Dissertations

SrRuO₃ is the only example of ferromagnetic perovskite oxide of a 4d transition metal, wherein the electron -electron correlation is still relevant while the heavier 4d ion (Ru) gives it a larger spin-orbit coupling strength which makes it an interesting material to study. In this thesis, we present our investigation of the structure and properties of SrRuO₃ thin films of varying thickness grown on [001] and [111] crystallographic orientation of the SrTiO3 substrate. For SrRuO₃(001), we present microscopically the presence of 90◦ in-plane rotated structural domains that are identified by the difference in octahedral rotations and …

First-Principles Density Functional Theory Studies On Perovskite Materials, Aneer Lamichhane

Dissertations

Perovskites are a family of materials with a diverse combination of different elements. As a consequence, they exhibit numerous functionalities such as pyroelectric, piezoelectric, ferroelectric, and ferromagnetic with applications in photovoltaic cells, LEDs, superconductivity, colossal magneto-resistance, and topological insulators. After 2009, perovskites have gained notoriety as suitable materials for solar cells and alternative candidates to silicon-based conventional solar cells. Generally, oxide perovskites exhibit good dielectric properties, halide perovskites display good photonic qualities, and chalcogenide perovskites are used in applications in solid-state lighting, sensing, and energy harvesting. In this dissertation, various types of perovskites ranging from oxide to halide are investigated …

The Effect Of High-Temperature Annealing On The Phase Transformations Of The Perovskite Ytio3-X System, D. A. Mustakhieva, I. Z. Zhumataeva, A. L. Kozlovsky, K. K. Kadyrzhanov

Eurasian Journal of Physics and Functional Materials

This paper presents the results of a study of the structural characteristics of perovskite systems based on YTiO_x. These samples were subjected to heat treatment in the process of solid-phase synthesis. The change in physicochemical properties was investigated by scanning electron microscopy, X-ray structural and energy dispersive analysis. In the course of the work, it was found that the synthesized samples are a mixture of three phases characteristic of yttrium compounds with titanium. A quantitative change in the phases during the heat treatment indicates phase transformations and a change in the basic crystallographic characteristics. The results of these …

Investigation Of Structural, Optical And Electronic Properties Of Modified Methylammonium Lead Iodide Perovskites, Rasanjali Jayathissa

Dissertations

Owing to their high-power conversion efficiency (PCE), easy processability, and low fabrication cost, organic lead halide perovskites (OLHP) are emerging as a most promising photovoltaic technology. However, toxicity of lead (Pb) is a major concern for further development. Therefore, it is essential to explore nontoxic metals to replace lead in these materials. In the current research work, nontoxic Mn²⁺, Na⁺ and Ba²⁺ are doped at 1, 5 and 10% mole concentrations to partially substitute Pb²⁺ in methyl ammonium lead iodide (CH₃NH₃PbI₃ or MAPbI₃) perovskite systems, and the effects …

Computational Studies On Perovskite-Metallofullerene Interface And Magnetic Properties Of Mn-Based Mixed Olivines, Bethuel Omutiti Khamala

Open Access Theses & Dissertations

Methyl ammonium lead halide (MAPbX3) perovskite based solar cells have recently emerged as promising class of materials for photovoltaic applications with efficiencies reaching over 22%. Designing interfaces with strong binding is vital to developing efficient, high-performing solar cells. Fullerene-based materials are widely employed as efficient electron acceptors and can serve as electron transporting layer in perovskite based solar cells. We have studied interfaces of methyl ammonium lead iodide MAPbI3 with Sc3N@C80 fullerene and Sc3N@C80PCBM fullerene derivate within the density functional formalism. Different surface terminations and orientations of the methyl ammonium are examined for binding of the fullerene layer. Our calculated …

Efficiency Enhancement Of Perovskite Solar Cells With Plasmonic Nanoparticles: A Simulation Study, Ali Hajjiah, Ishac Kandas, Nader Shehata

Biology Faculty Publications

Recently, hybrid organic-inorganic perovskites have been extensively studied due to their promising optical properties with relatively low-cost and simple processing. However, the perovskite solar cells have some low optical absorption in the visible spectrum, especially around the red region. In this paper, an improvement of perovskite solar cell efficiency is studied via simulations through adding plasmonic nanoparticles (NPs) at the rear side of the solar cell. The plasmonic resonance wavelength is selected to be very close to the spectrum range of lower absorption of the perovskite: around 600 nm. Both gold and silver nanoparticles (Au and Ag NPs) are selected …

Epitaxial Thin Films Of Dirac Semimetal Antiperovskite Cu3Pdn, C. X. Quintela, N. Campbell, D. F. Shao, J. Irwin, D. T. Harris, L. Lie, T. J. Anderson, N. Reiser, X. Q. Pan, Evgeny Y. Tsymbal, M. S. Rzchowski, C B. Eom

Evgeny Tsymbal Publications

The growth and study of materials showing novel topological states of matter is one of the frontiers in condensed matter physics. Among this class of materials, the nitride antiperovskite Cu₃PdN has been proposed as a new three-dimensional Dirac semimetal. However, the experimental realization of Cu₃PdN and the consequent study of its electronic properties have been hindered due to the difficulty of synthesizing this material. In this study, we report fabrication and both structural and transport characterization of epitaxial Cu₃PdN thin films grown on (001)-oriented SrTiO₃ substrates by reactive magnetron sputtering and post-annealed in …

Investigation Of Electric Field–Induced Structural Changes At Fe-Doped Srtio3 Anode Interfaces By Second Harmonic Generation, David Ascienzo, Haochen Yuan, Steven Greenbaum, Thorsten J. Bayer, Russell A. Maier, Jian-Jun Wang, Clive A. Randall, Elizabeth C. Dickey, Haibin Zhao, Yuhang Ren

Publications and Research

We report on the detection of electric field–induced second harmonic generation (EFISHG) from the anode interfaces of reduced and oxidized Fe-doped SrTiO3 (Fe:STO) single crystals. For the reduced crystal, we observe steady enhancements of the susceptibility components as the imposed dc-voltage increases. The enhancements are attributed to a field-stabilized electrostriction, leading to Fe:Ti-O bond stretching and bending in Fe:Ti-O6 octahedra. For the oxidized crystal, no obvious structural changes are observed below 16 kV/cm. Above 16 kV/cm, a sharp enhancement of the susceptibilities occurs due to local electrostrictive deformations in response to oxygen vacancy migrations away from the anode. Differences between …

Two-Dimensional Electron Gases At The Surface Of Potassium Tantalate, Ben Pound

Ben Pound

No abstract provided.

Two-Dimensional Electron Gases At The Surface Of Potassium Tantalate, Ben Pound

Browse All Undergraduate research

No abstract provided.

Dynamical Properties Of Ferroelectric Perovskites (Ba,Sr)Tio3 And Pb(Zr,Ti)O3 Systems From First Principles, Jeevaka Weerasinghe

Graduate Theses and Dissertations

A first-principles-based effective Hamiltonian scheme which incorporates coupling between ferroelectric (FE) and antiferrodistortive (AFD) motions is applied to Pb(Zr,Ti)O₃ alloys. It validates the existence of two modes of E symmetry (rather than the single E(1TO) soft mode) in the 50-75 cm^-1 range for temperatures smaller than 200 K and for compositions falling within the Rhombohedral R3c phase. Coupling between long-range-ordered FE and AFD motions is shown to be the cause of the additional mode and more insight into its nature is provided. This scheme is further used to reveal a field-induced anticrossing involving FE and AFD degrees of …

Properties Of Ferroelectric Perovskite Structures Under Non-Equilibrium Conditions, Qingteng Zhang

USF Tampa Graduate Theses and Dissertations

Ferroelectric materials have received lots of attention thanks to their intriguing properties such as the piezoelectric and pyroelectric effects, as well as the large dielectric constants and the spontaneous polarization which can potentially be used for information storage. In particular, perovskite crystal has a very simple unit cell structure yet a very rich phase transition diagram, which makes it one of the most intensively studied ferroelectric materials. In this dissertation, we use effective Hamiltonian, a first-principles-based computational technique to study the finite-temperature properties of ferroelectric perovskites. We studied temperature-graded

(BaxSr1-x )TiO3 (BST) bulk alloys as well as the dynamics of …