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Articles 121 - 150 of 181
Full-Text Articles in Nanoscience and Nanotechnology
Traction-Separation Relationships For Hydrogen-Induced Grain Boundary Embrittlement In Nickel Via Molecular Dynamics Simulations, Wesley Allen Barrows
Traction-Separation Relationships For Hydrogen-Induced Grain Boundary Embrittlement In Nickel Via Molecular Dynamics Simulations, Wesley Allen Barrows
Graduate Theses and Dissertations
The deleterious effects of atomic and molecular hydrogen on the mechanical properties of metals have long been observed. Although several theories exist describing the mechanisms by which hydrogen negatively influences the failure of materials, a consensus has yet to be reached regarding the exact mechanism or combination of mechanisms. Two mechanisms have gained support in explaining hydrogen’s degradative role in non-hydride forming metals: hydrogen-enhanced localized plasticity and hydrogen-enhanced decohesion. Yet, the interplay between these mechanisms and microstructure in metallic materials has not been explained. Accordingly, for this thesis, the three main objectives are: (i) to develop a numerical methodology to …
Fabrication Of Sub-10 Nm Metallic Structures Via Nanomasking Technique For Plasmonic Enhancement Applications, Stephen Joseph Bauman
Fabrication Of Sub-10 Nm Metallic Structures Via Nanomasking Technique For Plasmonic Enhancement Applications, Stephen Joseph Bauman
Graduate Theses and Dissertations
One area of nanoscience that has become popular in recent years is the study of optics at the nanoscale. Due to enhanced fabrication techniques, new geometries and improved dimensional resolutions have been allowing the creation of nanostructures for use in this area. Nanoscale geometries cause unique optical effects such as enhancement of the signal’s electric field strength at the surface of a substrate. Specifically, structures separated by nanogaps (10 nm and smaller) have been shown to exhibit strong field enhancement within the gaps. This has opened up the potential for surface enhanced spectroscopies, enhanced absorption for photovoltaics, and improved sensing …
Surface Modification Of Noble Metal Nanostructures Toward Biomedical Applications, Samir V. Jenkins
Surface Modification Of Noble Metal Nanostructures Toward Biomedical Applications, Samir V. Jenkins
Graduate Theses and Dissertations
Noble metal nanostructures have seen a steady increase in biomedical application over the last several decades; new diagnostic and therapeutic modalities are under intense investigation. Many of these applications are possible because of post-synthetic modifications to the particle surface. These modifications take a variety of forms and can significantly affect the pharmacokinetics of these particles. In this work, various surface modifications were investigated. Particle agglomeration, which occurs when particle surfaces remain in contact, can significantly affect the toxicity and efficacy of a nanomedicine. Darkfield microscopy and single-particle ICP-MS were developed as complementary methods to detect agglomeration in blood, with the …
Synthesis Of Palladium And Palladium-Copper Nanostructures As Electrocatalysts, Haibin Wu
Synthesis Of Palladium And Palladium-Copper Nanostructures As Electrocatalysts, Haibin Wu
Graduate Theses and Dissertations
Pd and its alloys are alternatives of Pt as promising catalysts and electrocatalysts for many reactions. Size controlled synthesis of nanoparticles remains a major research subject, since smaller size particles show better catalytic performance. In this work, we developed a modified chemical wet method to prepare Pd and Pd-Cu nanostructures with uniform small size. Different sizes and shapes of Pd nanostructures were successfully synthesized by using the two reducing agents (i.e., L-ascorbyl-6-palmitate or phenylphosphinic acid). The reducing agents play a role to control the final morphologies and sizes of particles. The use of L-ascorbyl-6-palmitate favors to form irregular branch shapes …
Development And Characterization Of Intermediate-Band Quantum Wire Solar Cells, Colin Stuart Furrow
Development And Characterization Of Intermediate-Band Quantum Wire Solar Cells, Colin Stuart Furrow
Graduate Theses and Dissertations
The effects of a quantum wire intermediate band, grown by molecular beam epitaxy, on the optical and electrical properties of solar cells are reported. To investigate the behavior of the intermediate band, the quantum wires were remotely doped at three different doping concentrations, the number of quantum wire layers was varied from three to twenty, and the solar cell structure was optimized. For all the structures, current-voltage and external quantum efficiency measurements were performed to examine the effect of absorption and power conversion of the intermediate band solar cell (IBSC). Time-resolved photoluminescence measurements showed that δ-doping can increase the lifetime …
Engineering The Ground State Of Complex Oxides, Derek Joseph Meyers
Engineering The Ground State Of Complex Oxides, Derek Joseph Meyers
Graduate Theses and Dissertations
Transition metal oxides featuring strong electron-electron interactions have been at the forefront of condensed matter physics research in the past few decades due to the myriad of novel and exciting phases derived from their competing interactions. Beyond their numerous intriguing properties displayed in the bulk they have also shown to be quite susceptible to externally applied perturbation in various forms. The dominant theme of this work is the exploration of three emerging methods for engineering the ground states of these materials to access both their applicability and their deficiencies.
The first of the three methods involves a relatively new set …
Broadband High Efficiency Fractal-Like And Diverse Geometry Silicon Nanowire Arrays For Photovoltaic Applications, Omar Hassan Al-Zoubi
Broadband High Efficiency Fractal-Like And Diverse Geometry Silicon Nanowire Arrays For Photovoltaic Applications, Omar Hassan Al-Zoubi
Graduate Theses and Dissertations
Solar energy has many advantages over conventional sources of energy. It is abundant, clean and sustainable. One way to convert solar energy directly into electrical energy is by using the photovoltaic solar cells (PVSC). Despite PVSC are becoming economically competitive, they still have high cost and low light to electricity conversion efficiency. Therefore, increasing the efficiency and reducing the cost are key elements for producing economically more competitive PVSC that would have significant impact on energy market and saving environment. A significant percentage of the PVSC cost is due to the materials cost. For that, thin films PVSC have been …
Resonant Spectra Of Metal Nanotoroids Of Various Sizes, Huong Quynh Tran
Resonant Spectra Of Metal Nanotoroids Of Various Sizes, Huong Quynh Tran
Electrical Engineering Undergraduate Honors Theses
Nowadays, the manipulation of light by using metallic nanostructures has wide applications in photonics, optoelectronics and energy conversion. Along with other universities all over the world, the University of Arkansas is researching on nano-antennas’ design, fabrication and applications. Current research in Dr. El-Shenawee’s Terahertz Imaging and Spectroscopy Computational Electromagnetics Group, has computationally investigated the behaviors of plasmonic nanostructures by using the commercial finite element electromagnetic solver Ansys® HFSS. This work reproduced the previous work of spectral absorption enhancement of infinite and finite arrays of silver and gold nanotoroids with sizes of the inner radii: 13nm – 21nm, while outer radius …
Inertial Force-Driven Synthesis Of Near-Infrared Plasmonic Nanosphere Composites: Physicochemical Characterizations, Joseph Noel Batta-Mpouma
Inertial Force-Driven Synthesis Of Near-Infrared Plasmonic Nanosphere Composites: Physicochemical Characterizations, Joseph Noel Batta-Mpouma
Graduate Theses and Dissertations
Near-infrared (NIR) responsive nanoparticles (NPs) like gold nanorods (GNRs) are important in biomedical fields because of their transparency for biological tissues. Although GNRs are sought after as contrast agents for theranostics in cancer studies, capping ligands like cetyltrimethylammonium bromide (CTAB) for the GNR synthesis are toxic for biological tissues. The need for an alternative to toxic GNRs is of interest to alleviate the problem.
This work aimed to optimize the synthesis of NIR responsive nanosphere composites (NSCs) by inertial force (g-force) using colloidal gold NPs as model, elucidate the mechanism for the NSC formation, and study their detailed physicochemical characteristics. …
Large-Scale Graphene Film Deposition For Monolithic Device Fabrication, Khaled Al-Shurman
Large-Scale Graphene Film Deposition For Monolithic Device Fabrication, Khaled Al-Shurman
Graduate Theses and Dissertations
Since 1958, the concept of integrated circuit (IC) has achieved great technological developments and helped in shrinking electronic devices. Nowadays, an IC consists of more than a million of compacted transistors.
The majority of current ICs use silicon as a semiconductor material. According to Moore's law, the number of transistors built-in on a microchip can be double every two years. However, silicon device manufacturing reaches its physical limits. To explain, there is a new trend to shrinking circuitry to seven nanometers where a lot of unknown quantum effects such as tunneling effect can not be controlled. Hence, there is an …
Epitaxial Growth Of Silicon On Poly-Crystalline Si Seed Layer At Low Temperature By Using Hot Wire Chemical Vapor Deposition, Manal Abdullah Aldawsari
Epitaxial Growth Of Silicon On Poly-Crystalline Si Seed Layer At Low Temperature By Using Hot Wire Chemical Vapor Deposition, Manal Abdullah Aldawsari
Graduate Theses and Dissertations
There has been a growing interest in using low cost material as a substrate for the large grained polycrystalline silicon photovoltaic devices. The main property of those devices is the potential of obtaining high efficiency similar to crystalline Si devices efficiency yet at much lower cost because of the thin film techniques. Epitaxial growth of Si at low temperatures on low cost large grained seed layers, prepared by aluminum induced crystallization method (AIC), using hot wire chemical vapor deposition (HWCVD) system is investigated in this thesis. In this work, different parameters have been studied in order to optimize the growth …
Recycling Wastewater For Hydraulic Fracturing By Use Of Nanofiltration Membranes, Haley D. Cleous
Recycling Wastewater For Hydraulic Fracturing By Use Of Nanofiltration Membranes, Haley D. Cleous
Chemical Engineering Undergraduate Honors Theses
Hydraulic fracturing creates large volumes of produced water, contaminated with organics, suspended solids, and dissolved minerals. This water must either be disposed of in injection wells or treated for reuse. One option is to use a combination of ultrafiltration and nanofiltration to treat this water and reuse it in future hydraulic fracturing wells. The object of this study was to test and characterize commercial nanofiltration membranes. The work done for this project will lead to future work in modifying membranes to improve the rejection of desired components.
Photoelectric Characterization Of Bacteriorhodopsin Reconstituted In Lipid Bilayer Membrane, Joel Kamwa
Photoelectric Characterization Of Bacteriorhodopsin Reconstituted In Lipid Bilayer Membrane, Joel Kamwa
Graduate Theses and Dissertations
The objective of this work was to conduct basic research in biologically inspired energy conversion solutions. A photosynthetic protein (Bacteriorhodopsin) was reconstituted in a bi-layer membrane. Then, when a laser beam was shined on the membrane, the photon energy was used by the protein to pump protons across the membrane. The translocation of protons across the membrane was measured as photocurrent. For this purpose, a system was built to characterize the lipid bilayer membranes and to measure the photocurrent. The lipid bilayer membrane was characterized by its capacitance and resistance. A picoampere photocurrent was observed when Bacteriorhodopsin protein was present …
Wear Resistant Polydopamine/Ptfe Nanoparticle Composite Coating For Dry Lubrication Applications, Samuel George Beckford
Wear Resistant Polydopamine/Ptfe Nanoparticle Composite Coating For Dry Lubrication Applications, Samuel George Beckford
Graduate Theses and Dissertations
This dissertation presents an investigation into the effect of nanoparticle fillers and a polydopamine adhesive primer on the tribological performance of thin PTFE films. The principal objective of this investigation was to reduce wear in PTFE films, an issue which precludes the use of PTFE films in tribological applications requiring high durability. The friction and wear of the composite films were evaluated using a ball-on-flat configuration in linear reciprocating motion. It was found that the use of a polydopamine adhesive primer reduces the wear of PTFE films more than 600 times. X-ray photoelectron spectroscopy (XPS) results show that a tenacious …
Highly Transparent, Self-Cleaning, And Antireflective Nanoparticle Coatings, Corey Seth Thompson
Highly Transparent, Self-Cleaning, And Antireflective Nanoparticle Coatings, Corey Seth Thompson
Graduate Theses and Dissertations
Current solar panel technologies require a sheet of glass to serve as both mechanical support and to protect the cells from the environment. The reflection from the glass sheet can reflect up to 8% of the incident light, reducing the power output of the panel. Antireflective coatings can be used to allow more light to enter the panel to be converted into usable electricity. However, no solid thin film materials exhibit a low enough index of refraction to serve as antireflective coatings for common solar glass. The main goal of this research was to investigate the self-cleaning, antifogging, and antireflective …
Atomistic Simulation And Virtual Diffraction Characterization Of Alumina Interfaces: Evaluating Structure And Stability For Predictive Physical Vapor Deposition Models, Shawn Patrick Coleman
Atomistic Simulation And Virtual Diffraction Characterization Of Alumina Interfaces: Evaluating Structure And Stability For Predictive Physical Vapor Deposition Models, Shawn Patrick Coleman
Graduate Theses and Dissertations
The objectives of this work are to investigate the structure and energetic stability of different alumina (Al2O3) phases using atomistic simulation and virtual diffraction characterization. To meet these objectives, this research performs molecular statics and molecular dynamics simulations employing the reactive force-field (ReaxFF) potential to model bulk, interface, and surface structures in the θ-, γ-, κ-, and α-Al2O3 system. Simulations throughout this study are characterized using a new virtual diffraction algorithm, developed and implemented for this work, that creates both selected area electron diffraction (SAED) and x-ray diffraction (XRD) line profiles without assuming …
Self-Assembly Of Gold Nanosphere Dimers By Inertial Force, George Andrew Christopher Sakhel
Self-Assembly Of Gold Nanosphere Dimers By Inertial Force, George Andrew Christopher Sakhel
Graduate Theses and Dissertations
The morphology and composition of a nanoparticle (NP) play a critical role in determining the NP's properties and function. To date, researchers have created a myriad of NPs of different shapes, sizes, and compositions with interesting attributes and applications ushering a revolution in medicine, electronics, microscopy, and microfluidics.
In this study, gold (Au) nanosphere dimers (NSDs) have been synthesized through a novel self-assembly method. These particles were created from Au NPs mono-dispersed in aqueous solution via a process of centrifugation and capping agent replacement. Au NSDs consist of two Au NPs combined together with minimal gaps between them. Optical spectral …
Nanofabrication Of Metallic Nanostructures And Integration With Light Detection Devices, Liang Huang
Nanofabrication Of Metallic Nanostructures And Integration With Light Detection Devices, Liang Huang
Graduate Theses and Dissertations
Metallic nanostructures have been investigated with various applications especially for integration with light detection devices. The incident light can be manipulated by those nanostructures to enhance light absorption therefor improve device performance. However, previous studies focused on optical design. The electrical properties of these integrated light detection devices have not been fully considered. The photon generated carriers transport and collection are critical for light detection devices as well. An optimized device platform considering from both the optical and electrical aspects to fully utilize these nanostructures is highly desired for future light detection devices.
This dissertation targeted on three objectives, beginning …
Nanoscale Manipulation Of Pristine And Functionalized Freestanding Graphene Using Scanning Tunneling Microscopy, Matthew Ackerman
Nanoscale Manipulation Of Pristine And Functionalized Freestanding Graphene Using Scanning Tunneling Microscopy, Matthew Ackerman
Graduate Theses and Dissertations
Over the past ten years the 2D material graphene has attracted an enourmous amount of attention from researchers from across diciplines and all over the world. Many of its outstanding electronic properties are present only when it is not interacting with a substrate but is instead freestanding. In this work I demonstrate that pristine and functionalized freestanding graphene can be imaged using a scanning tunneling microscope (STM) and that imaging a flexible 2D surface is fundamentally different from imaging a bulk material due to the attraction between the STM tip and the sample. This attraction can be used to manipulate …
Effects Of Nanoholes Grown By Molecular Beam Droplet Epitaxy On Electrical Properties Of Two Dimensional Electron Gas, Yusuke Hirono
Effects Of Nanoholes Grown By Molecular Beam Droplet Epitaxy On Electrical Properties Of Two Dimensional Electron Gas, Yusuke Hirono
Graduate Theses and Dissertations
The effects of nanoholes, grown by molecular beam droplet epitaxy, on the electrical properties of quantum well (QW) heterostructures are reported. To investigate how the depth of nanoholes affect the electrical properties of the QW heterostructures, the growth conditions for nanoholes were optimized with respect to their depth and density. Using the results of the optimization of the nanohole growth, three InGaAs pseudomorphic quantum wells with nanoholes were investigated with varied depth and a constant density. A QW heterostructure without nanoholes was grown as a reference structure. For all the samples, temperature dependent Hall effect measurements, noise studies as a …
Characterizing Nanoparticle Size By Dynamic Light Scattering Technique (Dls), Marzia Zaman
Characterizing Nanoparticle Size By Dynamic Light Scattering Technique (Dls), Marzia Zaman
Graduate Theses and Dissertations
The Dynamic Light Scattering Technique was used to determine the size, shape and diffusion coefficient of nanoparticle. The intensity auto correlation functions of light scattered by particles in a solution were measured by using a photomultiplier tube and analyzed to get the relaxation rates for decay of intensity correlations, which correspond to the diffusion constants pertaining to the motion of the particle. In the case of nanorods there are two types of motion - translational and rotational. By dis-entangling the relaxation rates, corresponding to these two types of motion, the shape and size of nanoparticle could be characterized. These experiments, …
Fabrication And Characterization Of Amorphous/Nanocrystalline Thin Film Composite, Benjamin Seth Newton
Fabrication And Characterization Of Amorphous/Nanocrystalline Thin Film Composite, Benjamin Seth Newton
Graduate Theses and Dissertations
Combining the absorption abilities of amorphous silicon and the electron transport capabilities of crystalline silicon would be a great advantage to not only solar cells but other semiconductor devices. In this work composite films were created using molecular beam epitaxy and electron beam deposition interchangeably as a method to create metallic precursors. Aluminum induced crystallization techniques were used to convert an amorphous silicon film with a capping layer of aluminum nanodots into a film composed of a mixture of amorphous silicon and nanocrystalline silicon. This layer was grown into the amorphous layer by cannibalizing a portion of the amorphous silicon …
Understanding The Influence Of Interfacial Chemistry In Core, Core/Shell And Core/Shell/Shell Quantum Dots On Their Fluorescence Properties, Omondi Bernard Omogo
Understanding The Influence Of Interfacial Chemistry In Core, Core/Shell And Core/Shell/Shell Quantum Dots On Their Fluorescence Properties, Omondi Bernard Omogo
Graduate Theses and Dissertations
Colloidal semiconductor nanocrystals (quantum dots) have received a great deal of attention due to their superior size tunable properties and promising applications in many areas. Some of the most practical areas of their applications include light emitting diodes (LED), photovoltaic and biological studies. Synthetic methods of these crystals is becoming more established with new strategies being reported every now and then. However, quantitative studies connecting the processes at the interface, namely core-ligand, core-shell and shell-shells, to the overall quantum dots fluorescence properties are not well understood. Specifically for cores, relating surface-atoms interactions, solvents, ligands nature, density and functional groups on …
Infrared Energy Harvesting For Optoplasmonics From Nanostructured Metamaterials, Gregory Thomas Forcherio
Infrared Energy Harvesting For Optoplasmonics From Nanostructured Metamaterials, Gregory Thomas Forcherio
Graduate Theses and Dissertations
Metamaterials exhibit unique optical resonance characteristics which permit precise engineering of energy pathways within a device. The ability of plasmonic nanostructures to guide electromagnetism offers a platform to reduce global dependence on fossil fuels by harvesting waste heat, which comprises 60% of generated energy around the world. Plasmonic metamaterials were hypothesized to support an exchange of energy between resonance modes, enabling generation of higher energy photons from waste infrared energy. Infrared irradiation of a metamaterial at the Fano coupling lattice resonance was anticipated to re-emit as higher energy visible light at the plasmon resonance. Photonic signals from harvested thermal energy …
Broadband Nanostructured Antireflection Coating For Enhancing Inas/Gaas Quantum Dots Solar Cells Performance, Jony C. Sarker
Broadband Nanostructured Antireflection Coating For Enhancing Inas/Gaas Quantum Dots Solar Cells Performance, Jony C. Sarker
Graduate Theses and Dissertations
The broadband suppression in reflection is one of the primary focuses in high efficiency solar cell research. In this thesis, a moth-eye inspired nanostructure antireflection coating is fabricated on InAs/GaAs quantum dots solar cell in order to enhance the power conversion efficiency. The abrupt refractive index transition between air and GaAs surface is replaced by a tapering zinc oxide nanoneedle on planar tantalum pentoxide coating. The antireflection structure provides gradual reduction of refractive index away from the solar cell top surface.
The nanostructured antireflection coating is fabricated by utilizing chemical bath deposition of tapered zinc oxide nanoneedles on planar tantalum …
Fabrication Of Single Nanowire Device Using Electron Beam Lithography, Thach Pham
Fabrication Of Single Nanowire Device Using Electron Beam Lithography, Thach Pham
Graduate Theses and Dissertations
One dimensional nanostructure materials such as nanowires have drawn many interests among the scientific community for a wide range of applications such as field-effect transistors [1], [2], inverters[3], light-emitting diode [1], lasers [4], nanosensors [5], [6], and photodetectors [7]... Comparing with the characterization of nanowire arrays, characterizing a single nanowire will definitely provide a better understanding on new nanowire properties due to simplified behaviors of devices. Although promising theories could be drawn from those results, fabrication of test structure for single nanowire measurements cannot be easily processed using standard microfabrication techniques. Therefore, electron beam lithography integrated with photolithography technique has …
Visible-Light Photocatalyzed Cross-Linking Of Diacetylene Ligands By Quantum Dots To Improve Their Aqueous Colloidal Stability, Marion G. Götz, Hiroko Takeuchi, Matthew J. Goldfogel, Julia M. Warren, Brandon D. Fennel, Colin D. Heyes
Visible-Light Photocatalyzed Cross-Linking Of Diacetylene Ligands By Quantum Dots To Improve Their Aqueous Colloidal Stability, Marion G. Götz, Hiroko Takeuchi, Matthew J. Goldfogel, Julia M. Warren, Brandon D. Fennel, Colin D. Heyes
Chemistry & Biochemistry Faculty Publications and Presentations
Ligand cross-linking is known to improve the colloidal stability of nanoparticles, particularly in aqueous solutions. However, most cross-linking is performed chemically, in which it is difficult to limit interparticle cross-linking, unless performed at low concentrations. Photochemical cross-linking is a promising approach but usually requires ultraviolet (UV) light to initiate. Using such high-energy photons can be harmful to systems in which the ligand–nanoparticle bond is fairly weak, as is the case for the commonly used semiconductor quantum dots (QDs). Here, we introduce a novel approach to cross-link thiolated ligands on QDs by utilizing the photocatalytic activity of QDs upon absorbing visible …
Friction And Wear Of Polytetrafluoroethylene/Graphene Oxide Composite Thin Films, Justin Kyle Carter
Friction And Wear Of Polytetrafluoroethylene/Graphene Oxide Composite Thin Films, Justin Kyle Carter
Graduate Theses and Dissertations
Polytetrafluoroethylene (PTFE) is a commonly used solid lubricant due to its low coefficient of friction and chemical inertness. As a polymer, PTFE suffers from high wear and low adhesion to substrates limiting its use as a thin film. Thin PTFE films are ideal candidates for solid lubrication in micro-machines and bearing applications. The main goal of this work is to enhance the durability of thin PTFE films through the addition of few layered graphene oxide (GO) as filler. In order to address adhesion issues, the addition of an adhesive layer of polydopamine (PDA) between stainless steel substrates and thin PTFE …
Zinc Oxide Nanorod Based Ultraviolet Detectors With Wheatstone Bridge Design, Arun Vasudevan
Zinc Oxide Nanorod Based Ultraviolet Detectors With Wheatstone Bridge Design, Arun Vasudevan
Graduate Theses and Dissertations
This research work, for the first time, investigated metal semiconductor-metal (MSM) zine oxide (ZnO) nanorod based ultra-violet (UV) detectors having a Wheatstone bridge design with a high
responsivity at room temperature and above, as well as a responsivity that was largely independent of the change in ambient conditions. The ZnO nanorods which acted as the sensing element of the detector were grown by a chemical growth technique. Studies were conducted to determine the effects on ZnO nanorod properties by varying the concentration of the chemicals used for the rod growth. These studies showed how the rod diameter and the deposition …
Structural Properties Of Ferroelectric Lead (Zirconium0.5,Titanium0.5)Oxygen3 Nanotube Array And Electronic Structure Of Lao Delta-Doped Strontium Titanate, Rajendra Prasad Adhikari
Structural Properties Of Ferroelectric Lead (Zirconium0.5,Titanium0.5)Oxygen3 Nanotube Array And Electronic Structure Of Lao Delta-Doped Strontium Titanate, Rajendra Prasad Adhikari
Graduate Theses and Dissertations
In this Dissertation we begin with two introductions on: 1) ferroelectricity and related phenomena, and 2) novel properties of Oxide electronics and the generation of two dimensional electron gas. We then give theoretical background of density functional theory (including LDA+U) and pseudopotentials. The first part of research work is about structural, polarization, and dielectric properties of ferroelectric Lead Zirconate Titanate (PZT) solid solution in the form of a nanotube array, embedded in a matrix medium of different ferroelectric strengths. We use the effective Hamiltonian derived from first-principles and finite-temperature Monte Carlo methods to determine the various properties. We revealed different …