Physical Sciences and Mathematics Commons^™

Role Of Defect Type In Optimizing Photoelectrochemical Hydrogen Production Catalysts, Mohamed Mahrous

Theses and Dissertations

The search for new energy sources has become a global challenge due to the increasing demand for energy and the negative impact of traditional energy sources on the environment. The photoelectrochemical water splitting has emerged as a promising alternative source for producing hydrogen, which can be used as a clean fuel. However, it is necessary to tailor the properties of the light-active material that will be used to absorb sunlight and split water. This research project aimed at providing detailed insights into the effect of varying the type and concentration of defects on the optical and electronic properties of diamond …

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 …

Investigating New Methods To Develop Perovskite Solar Cells, Amani Hussain Alfaifi

Electronic Theses and Dissertations

Discovering the potential of organic-inorganic metal halide perovskites (MHP) as a harvesting material in solar cells has strongly affected the research direction in solar energy. The fascinating optical and electronic properties offered by MHP combined with tremendous effort from scientists around the world have improved the efficiency to about 25% in a decade.

In the first part of the dissertation, we studied the lamination process as a new fabrication method for producing self-encapsulated perovskite solar cells based on laminating half stacks,as opposed to the conventional layer-by-layer method. Our work focused on optimizing the lamination process of complex triple cations perovskite …

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 …

Experimental And Computational Study On Magnetic Nanowires Of Layered Titanates, Caleb Layne Heath

Graduate Theses and Dissertations

The intricate nanostructures of layered titanates are unique among nanomaterials due to their easy and inexpensive syntheses. These nanomaterials have been proven valuable for use in industries as varied as energy, water treatment, and healthcare, and can be produced at industrial scales using already existent equipment. They have complex morphology, and surface structure well suited to chemical modification and doping. However, there is a longstanding debate on their lattice structure after the doping. There is a long-unmet need to understand, using both experimental and simulation methods, how dopants alter the clay-like layered crystal structure and associated physical and chemical properties. …

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 …

Plasma-Induced Amorphous Shell And Deep Cation-Site S Doping Endow Tio2 With Extraordinary Sodium Storage Performance, Hanna He, Dan Huang, Wei Kong Pang, Dan Sun, Qi Wang, Yougen Tang, Xiaobo Ji, Zaiping Guo, Haiyan Wang

Australian Institute for Innovative Materials - Papers

Structural design and modification are effective approaches to regulate the physicochemical properties of TiO 2 , which play an important role in achieving advanced materials. Herein, a plasma-assisted method is reported to synthesize a surface-defect-rich and deep-cation-site-rich S doped rutile TiO 2 (R-TiO 2- x -S) as an advanced anode for the Na ion battery. An amorphous shell (≈3 nm) is induced by the Ar/H 2 plasma, which brings about the subsequent high S doping concentration (≈4.68 at%) and deep doping depth. Experimental results and density functional theory calculations demonstrate greatly facilitated ion diffusion, improved electronic conductivity, and an increased …

Ferromagnetism Of Magnetically Doped Topological Insulators In Crxbi2− Xte3 Thin Films, Yan Ni, Z. Zhang, Ikenna C. Nlebedim, M. Ravi Hadimani, Gary L. Tuttle, David C. Jiles

Gary Tuttle

We investigated the effect of magnetic doping on magnetic and transport properties of Bi2Te3thin films. CrxBi2−xTe3 thin films with x = 0.03, 0.14, and 0.29 were grown epitaxially on mica substrate with low surface roughness (∼0.4 nm). It is found that Cr is an electron acceptor in Bi2Te3 and increases the magnetization of CrxBi2−xTe3. When x = 0.14 and 0.29,ferromagnetism appears in CrxBi2−xTe3 thin films, where anomalous Hall effect and weak localization of magnetoconductance were observed. The Curie temperature, coercivity, and remnant Hall resistance of thin films increase with increasing Cr concentration. The Arrott-Noakes plot demonstrates that the critical mechanism …

Progress Towards Terahertz Acoustic Phonon Generation In Doping Superlattices, Thomas E. Wilson

Thomas E. Wilson

Progress is described in experiments to generate coherent terahertz acoustic phonons in silicon doping superlattices by the resonant absorption of nanosecond-pulsed far-infrared laser radiation. Future experiments are proposed that would use the superlattice as a transducer in a terahertz cryogenic acoustic reflection microscope with sub-nanometer resolution.

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 …

Host Structural Stabilization Of Li1.232mn0.615ni0.154o2 Through K-Doping Attempt: Toward Superior Electrochemical Performances, Zhuo Zheng, Xiao Dong Guo, Yan Jun Zhong, Wei-Bo Hua, Chong-Heng Shen, Shulei Chou, Xiu-Shan Yang

Australian Institute for Innovative Materials - Papers

Lithium-rich layered cathodes are known famously for its superior capacity over traditional layered oxides but trapped for lower initial coulombic efficiency, poorer rate capability and worse cyclic stability in spite of diverse attempts. Herein, a new K-stabilized Li-rich layered cathode synthesized through a simple oxalate co-precipitation is reported for its super electrochemical performances. Compared with pristine Li-rich layered cathode, K-stabilized one reaches a higher initial coulombic efficiency of 87% from 76% and outruns for 94% of capacity retention and 244 mAh g-1 of discharge capacity at 0.5C after 100 cycles. Moreover, 133 mAh g-1 of discharge capacity can be delivered …

New Approaches To Chalcogenide Materials For Thermoelectrics: Lead Telluride-Based Nanostructures And Facile Synthesis Of Tetrahedrite And Doped Derivatives, Derak Justin James

Wayne State University Dissertations

The overall purpose of this work is to address several of the roadblocks to use of thermoelectric materials for generation of electricity, namely inefficient processing of materials and low performance, commonly rated by the figure of merit, ZT=T2/tot. The ZT includes  as the Seebeck coefficient,  as electrical resistivity, T as the average temperature, and tot as total thermal conductivity. tot is the sum of electronic charge carrier (C) and lattice (L) contributions to thermal conductivity. Attempts to increase ZT in the literature to values >1 have focused on decreasing the thermal conductivity via nanostructuring or optimizing the electrical …

Tuning Superconductivity In Fese Thin Films Via Magnesium Doping, Wenbin Qiu, Zongqing Ma, Yongchang Liu, Md Shahriar Hossain, Xiaolin Wang, Chuanbing Cai, S X. Dou

Australian Institute for Innovative Materials - Papers

In contrast to its bulk crystal, the FeSe thin film or layer exhibits better superconductivity performance, which recently attracted much interest in its fundamental research as well as in potential applications around the world. In the present work, tuning superconductivity in FeSe thin films was achieved by magnesium-doping technique. Tc is significantly enhanced from 10.7 K in pure FeSe films to 13.4 K in optimized Mg-doped ones, which is approximately 1.5 times higher than that of bulk crystals. This is the first time achieving the enhancement of superconducting transition temperature in FeSe thin films with practical thickness (120 nm) via …

Lead-Free Snte-Based Thermoelectrics: Enhancement Of Thermoelectric Performance By Doping With Gd/Ag, Lijuan Zhang, Jian Li Wang, Zhenxiang Cheng, Qiao Sun, Zhen Li, S X. Dou

Australian Institute for Innovative Materials - Papers

SnTe, with the same rock-salt structure as PbTe, is a potentially attractive thermoelectric material. Pristine SnTe has poor thermoelectric performance because of its very high hole concentration resulting from intrinsic Sn vacancies, which leads to a high thermal conductivity and a low Seebeck coefficient. In this work, the thermoelectric properties of SnTe were modified by doping with different contents of gadolinium and silver. It is found that SnTe doped with optimal gadolinium (i.e. Gd0.06Sn0.94Te) exhibited extraordinarily low lattice thermal conductivity that is close to the theoretical minimum. The drastic reduction of lattice thermal conductivity is attributed to the formation of …

Optical Down-Conversion In Doped Znse:Tb3+ Nanocrystals, Sandip Das, K. C. Mandal

Krishna C. Mandal

No abstract provided.

Investigation Of Cdznte Crystal Defects Using Scanning Probe Microscopy, Goutam Koley, J. Liu, K. C. Mandal

Krishna C. Mandal

No abstract provided.

Investigation Of Cdznte Crystal Defects Using Scanning Probe Microscopy, Goutam Koley, J. Liu, K. C. Mandal

Krishna C. Mandal

No abstract provided.

Optical Down-Conversion In Doped Znse:Tb3+ Nanocrystals, Sandip Das, K. C. Mandal

Krishna C. Mandal

No abstract provided.

Investigation Of Cdznte Crystal Defects Using Scanning Probe Microscopy, Goutam Koley, J. Liu, K. C. Mandal

Krishna C. Mandal

No abstract provided.

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 …

Significantly Enhanced Critical Current Density In Nano-Mgb2 Grains Rapidly Formed At Low Temperature With Homogeneous Carbon Doping, Yongchang Liu, Feng Lan, Zongqing Ma, Ning Chen, Huijun Li, Shaon Barua, Dipakkumar Patel, Md S. Hossain, S Acar, Jung Ho Kim, S X. Dou

Australian Institute for Innovative Materials - Papers

High performance MgB₂ bulks using carbon-coated amorphous boron as a boron precursor were fabricated by Cu-activated sintering at low temperature (600 °C, below the Mg melting point). Dense nano-MgB₂ grains with a high level of homogeneous carbon doping were formed in these MgB₂ samples. This type of microstructure can provide a stronger flux pinning force, together with depressed volatility and oxidation of Mg owing to the low-temperature Cu-activated sintering, leading to a significant improvement of critical current density (J_c) in the as-prepared samples. In particular, the value of J_c for the carbon-coated (Mg …

A Class Of Rare Antiferromagnetic Metallic Oxides: Double Perovskite Amn(3)V(4)O(12) (A = Na+, Ca2+, And La3+) And The Site-Selective Doping Effect, Guangbiao Zhang, Yuan Xu Wang, Zhenxiang Cheng, Yuli Yan, Chengxiao Peng, Chao Wang, Shuai Dong

Australian Institute for Innovative Materials - Papers

We have investigated the structural, electronic, and magnetic properties of A-site-ordered double-perovskitestructured oxides, AA'₃B₄O₁₂ (A = Na, Ca, and La) with Mn and V at A' and B sites, respectively, using firstprinciple calculations based on the density functional theory. Our calculation results show that the antiferromagnetic phase is the ground state for all the compounds. By changing the A-site ions from Na⁺ to Ca²⁺ and then to La³⁺, the transfer of charge between Mn and O ions was changed from 1.56 to 1.55 and then to 1.50, and that between the …

Interface Charge Doping Effects On Superconductivity Of Single-Unit-Cell Fese Films On Srtio3 Substrates, Wenhao Zhang, Zhi Li, Fangsen Li, Huimin Zhang, Jun-Ping Peng, Chenjia Tang, Qingyan Wang, Ke He, Xi Chen, Lili Wang, Xu-Cun Ma, Qi-Kun Xue

Australian Institute for Innovative Materials - Papers

We prepare single-unit-cell FeSe films on insulating SrTiO3 substrates by molecular beam epitaxy and investigate the evolution of their superconducting properties with annealing by in situ scanning tunneling microscopy and scanning tunneling spectroscopy and ex situ transport measurements. We find that through an annealing process, the superconductivity of 1-uc FeSe films on SrTiO3 substrates develops with the formation of stoichiometric FeSe films and is further enhanced by charge transfer from SrTiO3 substrates to FeSe films. Moreover, the superconductivity is independent of the bulk property of the SrTiO3 substrate, regardless of whether it is insulating or conductive. Our results reveal that …

Interplay Between Boron Precursors And Ni-Co-B Nanoparticle Doping In The Fabrication Of Mgb2 Superconductor With Improved Electromagnetic Properties, Mislav Mustapic, Josip Horvat, Zeljko Skoko, Md Shahriar Hossain, S X. Dou

Australian Institute for Innovative Materials - Papers

The influence of different boron precursor powders on the critical current density of MgB2 superconductor with added Ni-Co-B nanoparticles is investigated. Different types of boron have different morphologies, particle sizes and impurity content, all of which have a strong impact on the critical current density (Jc). The boron samples investigated in this study include three different boron powders: semicrystalline boron (denoted as SC), with nanosized particles and high purity (99%) supplied from Specialty Materials, Inc. (USA); amorphous boron (denoted as AB), with nanosized particles and high purity (99%) supplied from Russia; and finally pure crystalline boron (denoted as CB), with …

Correlation Between Doping Induced Disorder And Superconducting Properties In Carbohydrate Doped Mgb2, Jung Ho Kim, S X. Dou, Sangjun Oh, M Jercinovic, E Babic, T Nakane, Hiroaki Kumakura

Shi Xue Dou

A comprehensive study of the effects of carbohydrate doping on the superconductivity of MgB2 has been conducted. In accordance with the dual reaction model, more carbon substitution is achieved at lower sintering temperature. As the sintering temperature is lowered, lattice disorder is increased. Disorder is an important factor determining the transition temperature for the samples studied in this work, as evidenced from the correlations among the lattice strain, the resistivity, and the transition temperature. It is further shown that the increased critical current density in the high field region can be understood by a recently-proposed percolation model [M. Eisterer et …

Carbohydrate Doping To Enhance Electromagnetic Properties Of Mgb2 Superconductors, Jung Ho Kim, Sihai Zhou, Md S. Hossain, Alexey V. Pan, S X. Dou

Shi Xue Dou

The effect of carbohydrate doping on lattice parameters, microstructure, Tc, Jc, Hirr, and Hc2 of MgB2 has been studied. In this work the authors used malic acid as an example of carbohydrates as an additive to MgB2. The advantages of carbohydrate doping include homogeneous mixing of precursor powders, avoidance of expansive nanoadditives, production of highly reactive C, and significant enhancement in Jc, Hirr, and Hc2 of MgB2, compared to undoped samples. The Jc for MgB2+30 wt% C4H6O5 sample was increased by a factor of 21 at 5 K and 8 T without degradation of self-field Jc.