Physical Sciences and Mathematics Commons^™

Multi-Scale Computational Modeling Of Metal/Ceramic Interfaces, Abu Shama Mohammad Miraz

Master's Theses

Multi-scale atomistic calculations were carried out to understand the interfacial features that dictate the mechanical integrity of the metal/ceramic nanolaminates. As such, first principles density functional theory (DFT) calculations were performed to understand the electronic and atomistic factors governing adhesion and resistance to shear for simple metal/ceramic interfaces, whereas molecular dynamics (MD) simulations were performed to observe the impact of interfacial structures, such as misfit dislocation network geometries and orientation relationships, on interfacial mechanical properties.

For the DFT investigation, we choose metals with different crystal structures, namely - Cu (fcc), Cr (bcc) and Ti (hcp) along with a variety of …

Multi-Scale Computational Modeling Of Metal/Ceramic Interfaces, Abu Shama Mohammad Miraz

Doctoral Dissertations

Multi-scale atomistic calculations were carried out to understand the interfacial features that dictate the mechanical integrity of the metal/ceramic nanolaminates. As such, first principles density functional theory (DFT) calculations were performed to understand the electronic and atomistic factors governing adhesion and resistance to shear for simple metal/ceramic interfaces, whereas molecular dynamics (MD) simulations were performed to observe the impact of interfacial structures, such as misfit dislocation network geometries and orientation relationships, on interfacial mechanical properties.

For the DFT investigation, we choose metals with different crystal structures, namely - Cu (fcc), Cr (bcc) and Ti (hcp) along with a variety of …

Enhanced Electrochemical Performance Of Li-Ion Battery Cathodes By Atomic Layer Deposition, Yan Gao

Doctoral Dissertations

”Li-ion battery now plays an irreplaceable role in supplying green and convenient energy. In this work, atomic layer deposition (ALD) was used to modify Li-ion battery cathode particles for performance enhancement.

An ultrathin and conductive CeO₂ ALD film was deposited on Li-rich layered cathode particles, of which the specific capacity and cyclic stability were significantly improved. On the same cathode particles, FeO_x ALD and post-annealing resulted in a stable and conductive surface spinel phase to improve the performance.

Synergetic TiN coating and Ti doping were performed on a LiFePO₄ (LFP) cathode and extended its cycle life. The …

Recent Progress On Tio2-Based Anode Materials For Sodium-Ion Batteries, Si-Tian Lian, Jian-Shuai Lv, Qiang Yu, Guang-Wu Hu, Zhuo Chen, Liang Zhou, Li-Qiang Mai

Journal of Electrochemistry

Titanium dioxide (TiO₂) represents a stable, low-cost, and nontoxic anode material for sodium-ion batteries (SIBs). However, the low electrical conductivity limits its electrochemical activity (specific capacity) and rate capability, hindering its widespread applications. In this article, we show that different crystal forms of TiO₂ have different pore structures, resulting in the distinct sodium storage capacities. Accordingly, the article introduces how TiO₂ microstructures influence sodium storage. The nanoparticle structure can improve the rate performance of the material due to its short ion diffusion distance, and the internal cavity of the hollow structure is beneficial to cycle stability. …

Tunable Electronic And Optical Properties Of Low-Dimensional Materials, Shiyuan Gao

Arts & Sciences Electronic Theses and Dissertations

Two-dimensional (2D) materials with single or a few atomic layers, such as graphene, hexagonal boron nitride (h-BN) and transition metal dichalcogenides (TMDCs), and the heterostructures or one-dimensional (1D) nanostructures they form, have attracted much attention recently as unique platforms for studying many condensed-matter phenomena and holds great potentials for nanoelectronics and optoelectronic applications. Apart from their unique intrinsic properties which has been intensively studied for over a decade by now, they also allow external control of many degrees of freedom, such as electrical gating, doping and layer stacking. In this thesis, I present a theoretical study of the electronic and …

The Effect Of Processing Conditions On The Energetic Diagram Of Cdte Thin Films Studied By Photoluminescence, Shamara P. Collins

USF Tampa Graduate Theses and Dissertations

The photovoltaic properties of CdTe-based thin films depend on recombination levels formed in the CdTe layer and at the heterojunction. The localized states are resultant of structural defects (metal sublattice, chalcogen sublattice, interstitial), controlled doping, deposition process, and/or post-deposition annealing. The photoluminescence study of CdTe thin films, from both the bulk and heterojunction, can reveal radiative states due to different defects or impurities. Identification of defects allows for potential explanation of their roles and influence on solar cell performance. A thorough understanding of the material properties responsible for solar cell performance is critical in further advancing the efficiency of devices. …

In Situ Extrinsic Doping Of Cdte Thin Films For Photovoltaic Applications, Imran Suhrid Khan

USF Tampa Graduate Theses and Dissertations

The Cadmium Telluride thin film solar cell is one of the leading photovoltaic technologies. Efficiency improvements in the past decade made it a very attractive and practical source of renewable energy. Considering the theoretical limit, there is still room for improvement, especially the cell’s open circuit voltage (VOC). To improve VOC, the p-type carrier concentration and minority carrier lifetime of the CdTe absorber needs to be improved. Both these parameters are directly related to the point defect distribution of the semiconductor, which is a function of deposition stoichiometry, dopant incorporation and post-deposition treatments.

CdTe films were deposited by the Elemental …

Improving The Electrochemical Properties Of Polyaniline By Doping With Silver Ions, Hui Xu, Jin-Juan Pu, Yong Chen, Jian Liu

Journal of Electrochemistry

Polyaniline (PANI) is an attractive candidate among the various conductive polymers based on its unique doping/de-doping behavior, intrinsic electrical conductivity, facile synthesis, and environmental stability. However, the poor conductivity and cycle stability in an acid medium have restricted its applications. Our work aims at solving the above problems effectively by doping silver ions into PANI. The PANI and PANI doped with silver ions (PANI/Ag⁺) were synthesized by a facile interfacial polymerization process, which used aniline as a starting material in toluene in contact with an aqueous solution of silver nitrate varied from 0.04 mol•L^-1 to 0.20 mol•L …

Applications Of High Throughput (Combinatorial) Methodologies To Electronic, Magnetic, Optical, And Energy-Related Materials, Martin L. Green, Ichiro Takeuchi, Jason R. Hattrick-Simpers

Jason R. Hattrick-Simpers

High throughput (combinatorial) materials science methodology is a relatively new research paradigm that offers the promise of rapid and efficient materials screening, optimization, and discovery. The paradigm started in the pharmaceutical industry but was rapidly adopted to accelerate materials research in a wide variety of areas. High throughput experiments are characterized by synthesis of a “library” sample that contains the materials variation of interest (typically composition), and rapid and localized measurement schemes that result in massive data sets. Because the data are collected at the same time on the same “library” sample, they can be highly uniform with respect to …

Applications Of High Throughput (Combinatorial) Methodologies To Electronic, Magnetic, Optical, And Energy-Related Materials, Martin L. Green, Ichiro Takeuchi, Jason R. Hattrick-Simpers

Faculty Publications

High throughput (combinatorial) materials science methodology is a relatively new research paradigm that offers the promise of rapid and efficient materials screening, optimization, and discovery. The paradigm started in the pharmaceutical industry but was rapidly adopted to accelerate materials research in a wide variety of areas. High throughput experiments are characterized by synthesis of a “library” sample that contains the materials variation of interest (typically composition), and rapid and localized measurement schemes that result in massive data sets. Because the data are collected at the same time on the same “library” sample, they can be highly uniform with respect to …

The Effect Of Polarization And Ingan Quantum Well Shape In Multiple Quantum Well Light Emitting Diode Heterostructures, Patrick M. Mcbride

Master's Theses

Previous research in InGaN/GaN light emitting diodes (LEDs) employing semi-classical drift-diffusion models has used reduced polarization constants without much physical explanantion. This paper investigates possible physical explanations for this effective polarization reduction in InGaN LEDs through the use of the simulation software SiLENSe. One major problem of current LED simulations is the assumption of perfectly discrete transitions between the quantum well (QW) and blocking layers when experiments have shown this to not be the case. The In concentration profile within InGaN multiple quantum well (MQW) devices shows much smoother and delayed transitions indicative of indium diffusion and drift during …

Synthesis And Electrochemical Performance Of Xlifepo4·Yli3v2(Po4)3 Composites, Ping-Ping Ma, Zhi-Jian Liu, Jian-Hua Xia, Yu Chen, Pu Hu, Zhi-Chao Lu, Ding-Guo Xia

Journal of Electrochemistry

A series of xLiFePO₄·yLi₃V₂(PO₄)₃ composites were systematically synthesized through solid state reactions by variations in the proportions of LiFePO₄ and Li₃V₂(PO₄)₃. The properties of the prepared compounds were investigated using X-ray diffraction (XRD), scanning electron microscopy (SEM) and electrochemical measurements. The capacity of 162.7 mAh/g at 0.2 C rate was obtained with the relatively good cycle stability and good conductivity for 0.95LiFePO₄·0.05Li₃V₂(PO₄)₃ due to more uniformed distributed and smaller particle sizes.

Measurement Of Semiconductor Surface Potential Using The Scanning Electron Microscope, Jennifer T. Heath, Chun-Sheng Jiang, Mowafak M. Al-Jassim

Faculty Publications

We calibrate the secondary electron signal from a standard scanning electron microscope to voltage, yielding an image of the surface or near-surface potential. Data on both atomically abrupt heterojunction GaInP/GaAs and diffused homojunction Si solar cell devices clearly show the expected variation in potential with position and applied bias, giving depletion widths and locating metallurgical junctions to an accuracy better than 10 nm. In some images, distortion near the p-n junction is observed, seemingly consistent with the effects of lateral electric fields (patch fields). Reducing the tube bias removes this distortion. This approach results in rapid and straightforward collection of …

The Electrochemical Properties Of Cathode Materials Limxv3-Xo8, Hui Yang, Gang-Gang Zhao, Juan Li

Journal of Electrochemistry

The cathode material of LiMxV3-xO8 was fabricated by sol-gel method using citric acid as a chelating agent and doping transition metal ions M (Mn, Ti, Co and Ni). The structure, morphology and electrochemical proprieties of the LiMxV3-xO8 samples were investigated by XRD, TGA/DTA, SEM, charge-discharge and CV measurements. The results showed that different calcining temperatures result in different structures and morphologies, which lead to different discharge capacities. The specific discharge capacity of the sample calcined at 500℃ for 6 h was up to 300.4 mAh/g in the first cycle, and the capacity decreased with the increasing of calcining temperature. The …

Scanning Capacitance Spectroscopy On N+-P Asymmetrical Junctions In Multicrystalline Si Solar Cells, Chun-Sheng Jiang, Jennifer T. Heath, Helio R. Moutinho, Mowafak M. Al-Jassim

Faculty Publications

We report on a scanning capacitance spectroscopy (SCS) study on the n⁺-p junction of multicrystalline silicon solar cells. We found that the spectra taken at space intervals of ∼10 nm exhibit characteristic features that depend strongly on the location relative to the junction. The capacitance-voltage spectra exhibit a local minimum capacitance value at the electrical junction, which allows the junction to be identified with ∼10-nm resolution. The spectra also show complicated transitions from the junction to the n-region with two local capacitance minima on the capacitance-voltage curves; similar spectra to that have not been previously reported in …

Prerapation And Supercapacitor Property Of Al Doped Co_3o_4, Xin Ge, Ye Chen, Chun-Xia Zhang, Chang Shu

Journal of Electrochemistry

With KOH as precipitator to prepare Aluminum doped Co3O4,X-ray diffraction indicated that the doping Al did not change the crystal structure of Co3O4.Electrochemical properties of the sample were tested by cyclic voltammetry and constant-current charge/discharge.The results showed that the chemical doping improved the specific capacitance.When the mol ratio of Co(Ⅱ) with Al(Ⅲ)was 1∶0.05,the specific capacitance was up to 518.07 F/g within 0～400 mV potenitial at current density 5 mA/cm2.