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Full-Text Articles in Materials Science and Engineering

Thermodynamic Limit To Photonic-Plasmonic Light-Trapping In Thin Films On Metals, Eric A. Schiff Nov 2011

Thermodynamic Limit To Photonic-Plasmonic Light-Trapping In Thin Films On Metals, Eric A. Schiff

Physics - All Scholarship

We calculate the maximum optical absorptance enhancements in thin semiconductor films on metals due to structures that diffuse light and couple it to surface plasmon polaritons. The calculations can be used to estimate plasmonic effects on light-trapping in solar cells. The calculations are based on the statistical distribution of energy in the electromagnetic modes of the structure, which include surface plasmon polariton modes at the metal interface as well as the trapped waveguide modes in the film. The enhancement has the form 4n2+nλ/h (n – film refractive index, λ – optical wavelength, h …


Creating A Uniform Magnetic Field For The Equi-Biaxial Physical Testing Of Magnetorheological Elastomers; Electromagnet Design, Development And Testing., Dave Gorman, Stephen Jerrams, Ray Ekins, Niall Murphy Sep 2011

Creating A Uniform Magnetic Field For The Equi-Biaxial Physical Testing Of Magnetorheological Elastomers; Electromagnet Design, Development And Testing., Dave Gorman, Stephen Jerrams, Ray Ekins, Niall Murphy

Conference Papers

No abstract provided.


Distributed Spacing Stochastic Feature Selection And Its Application To Textile Classification, Jeffrey D. Clark Sep 2011

Distributed Spacing Stochastic Feature Selection And Its Application To Textile Classification, Jeffrey D. Clark

Theses and Dissertations

Many situations require the need to quickly and accurately locate dismounted individuals in a variety of environments. In conjunction with other dismount detection techniques, being able to detect and classify clothing (textiles) provides a more comprehensive and complete dismount characterization capability. Because textile classification depends on distinguishing between different material types, hyperspectral data, which consists of several hundred spectral channels sampled from a continuous electromagnetic spectrum, is used as a data source. However, a hyperspectral image generates vast amounts of information and can be computationally intractable to analyze. A primary means to reduce the computational complexity is to use feature …


Synthesis, Field Emission And Associated Degradation Mechanisms Of Tapered Zno Nanorods, Gregory M. Wrobel Mr. Aug 2011

Synthesis, Field Emission And Associated Degradation Mechanisms Of Tapered Zno Nanorods, Gregory M. Wrobel Mr.

Master's Theses

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Synthesis, Field Emission and Associated Degradation Mechanisms of Tapered ZnO Nanorods

Gregory Michael Wrobel, M.S.

University of Connecticut, 2011

Modern development of field emitter arrays (FEA) has been made possible, partly thanks to the synthesis and development of one-dimensional (1D) nanostructures. High aspect ratio 1D nanostructures effectively amplify the electric field at the emitter tips, allowing electrons to be extracted at relatively low electric field. An inexpensive …


High Pressure Structural Studies On Nb5si3 Up To 26.2 Gpa, Brandon Stewart, Ravhi S. Kumar Aug 2011

High Pressure Structural Studies On Nb5si3 Up To 26.2 Gpa, Brandon Stewart, Ravhi S. Kumar

Undergraduate Research Opportunities Program (UROP)

With the use of synchrotron techniques, we can better understand how crystalline structures behave under extreme conditions. This yields the opportunity to resolve complex crystal structures [1]. Here, we focus on the high pressure crystal structure of Nb5Si3. Refractory metal silicides are an important class of materials as they are used in high temperature applications such as turbines and aerospace modules. As an example, the performance of a jet engine is highly influenced by the maximum internal pressure and temperature possible. Obtaining higher levels of thrust is dependent upon the material's ability to remain structurally sound under extreme temperatures and …


Raman Spectroscopic Study Of Solid Solution Spinel Oxides, Brian D. Hosterman Aug 2011

Raman Spectroscopic Study Of Solid Solution Spinel Oxides, Brian D. Hosterman

UNLV Theses, Dissertations, Professional Papers, and Capstones

Solid solution spinel oxides of composition MgxNi1−xCr2O4, NiFexCr2−xO4, and FexCr3−xO4 were synthesized and characterized using x-ray diffraction and Raman spectroscopy. Frequencies of the Raman-active modes are tracked as the metal cations within the spinel lattice are exchanged. This gives information about the dependence of the lattice vibrations on the tetrahedral and octahedral cations. The highest-frequency Raman-active mode, A1g, is unaffected by substitution of the divalent tetrahedral cation, whereas the lower frequency vibrations are more strongly affected by substitution of the tetrahedral cation. The change in wavenumber of many phonons is nonlinear upon cation exchange. All detected modes of MgxNi1−xCr2O4 and …


Domain Size And Structure In Exchange Coupled [Co/Pt]/Nio/[Co/Pt] Multilayers, Andrew G. Baruth, Shireen Adenwalla Aug 2011

Domain Size And Structure In Exchange Coupled [Co/Pt]/Nio/[Co/Pt] Multilayers, Andrew G. Baruth, Shireen Adenwalla

Shireen Adenwalla Papers

We investigate the competing effects of interlayer exchange coupling and magnetostatic coupling in the magnetic heterostructure ([Co/Pt]/NiO/[Co/Pt]) with perpendicular magnetic anisotropy (PMA). This particular heterostructure is unique among coupled materials with PMA in directly exhibiting both ferromagnetic and antiferromagnetic coupling, oscillating between the two as a function of spacer layer thickness. By systematically tuning the coupling interactions via a wedge-shaped NiO spacer layer, we explore the energetics that dictate magnetic domain formation using high resolution magnetic force microscopy coupled with the magneto-optical Kerr effect. This technique probes the microscopic and macroscopic magnetic behavior as a continuous function of thickness and …


53rd Rocky Mountain Conference On Analytical Chemistry Jul 2011

53rd Rocky Mountain Conference On Analytical Chemistry

Rocky Mountain Conference on Magnetic Resonance

Final program, abstracts, and information about the 53rd annual meeting of the Rocky Mountain Conference on Analytical Chemistry, co-endorsed by the Colorado Section of the American Chemical Society and the Society for Applied Spectroscopy. Held in Snowmass, Colorado, July 24-28, 2011.


Excitation-Induced Ge Quantum Dot Growth On Si(100)-2x1 By Pulsed Laser Deposition, Ali Oguz Er Jul 2011

Excitation-Induced Ge Quantum Dot Growth On Si(100)-2x1 By Pulsed Laser Deposition, Ali Oguz Er

Physics Theses & Dissertations

Self-assembled Ge quantum dots (QD) are grown on Si(100)-(2×1) with laser excitation during growth processes by pulsed laser deposition (PLD). In situ reflection-high energy electron diffraction (RHEED) and post-deposition atomic force microscopy (AFM) are used to study the growth dynamics and morphology of the QDs. A Q-switched Nd:YAG laser (λ = 1064 nm, 40 ns pulse width, 5 J/cm2 fluence, and 10 Hz repetition rate) were used to ablate germanium and irradiate the silicon substrate. Ge QD formation on Si(100)-(2×1) with different substrate temperatures and excitation laser energy densities was studied. The excitation laser reduces the epitaxial growth temperature …


Improving The Efficiency Of Organic Solar Cells By Varying The Material Concentration In The Photoactive Layer, Kevin Anthony Latimer Jul 2011

Improving The Efficiency Of Organic Solar Cells By Varying The Material Concentration In The Photoactive Layer, Kevin Anthony Latimer

Electrical & Computer Engineering Theses & Dissertations

Polymer-fullerene bulk heterojunction solar cells have been a rapidly improving technology over the past decade. To further improve the relatively low energy conversion efficiencies of these solar cells, several modifications need to be made to the overall device structure. Emerging technologies include cells that are fabricated with interfacial layers to facilitate charge transport, and tandem structures are being introduced to harness the absorption spectrum of polymers with varying bandgap energies.

When new structures are implemented, each layer of the cell must be optimized in order for the entire device to function efficiently. The most volatile layer of these devices is …


Behavior Of Na+-Polystyrene Sulfonate At The Interface With Single-Walled Carbon Nanotubes (Swnts) And Its Implication To Swnt Suspension Stability, Tabbetha A. Dobbins, Richard Chevious, Yuri Lvov Jun 2011

Behavior Of Na+-Polystyrene Sulfonate At The Interface With Single-Walled Carbon Nanotubes (Swnts) And Its Implication To Swnt Suspension Stability, Tabbetha A. Dobbins, Richard Chevious, Yuri Lvov

College of Science & Mathematics Departmental Research

The assembly of sodium polystyrene sulfonate (Na+-PSS) at the surface of single-walled carbon nanotubes (SWNTs) in pH 3 aqueous solution is described. Rather than forming linear or sheet-like chain morphologies over SWNT surfaces, Na+-PSS adopts a spherically collapsed conformation believed to be the result of cation (either Na+ or H+) condensation onto the ionized polymer chain. It is well reported that cations (and also anions) adsorb preferentially onto single-walled and multi-walled carbon nanotube surfaces leading to an increased ion concentration in the near surface regions relative to the bulk solution. This work provides experimental evidence for preferentially absorbed cation condensation …


Ir Nonlinear Absorption Leading To Laser-Induced Damage In Ge & Gasb, Torrey J. Wagner, Matthew J. Bohn, Ronald A. Coutu Jr., L. P. Gonzales, J. M. Murray, K. L. Schepler, S. Guha Jun 2011

Ir Nonlinear Absorption Leading To Laser-Induced Damage In Ge & Gasb, Torrey J. Wagner, Matthew J. Bohn, Ronald A. Coutu Jr., L. P. Gonzales, J. M. Murray, K. L. Schepler, S. Guha

Faculty Publications

Using a simultaneous fitting technique to extract nonlinear absorption coefficients from data at two pulse widths, we measure two-photon and free-carrier absorption coefficients for Ge and GaSb at 2.05 and 2.5 μm for the first time. Results agreed well with published theory. Single-shot damage thresholds were also measured at 2.5 μm and agreed well with modeled thresholds using experimentally determined parameters including nonlinear absorption coefficients and temperature dependent linear absorption. The damage threshold for a single-layer Al2O3 anti-reflective coating on Ge was 55% or 35% lower than the uncoated threshold for ps or ns pulses, respectively. Wavelength-dependant …


Complementary Metal-Oxide Semiconductor-Compatible Detector Materials With Enhanced 1550 Nm Responsivity Via Sn-Doping Of Ge/Si(100), Richard T. Beeler, Jay Mathews, Mee-Yi Ryu, Yung-Kee Yeo, Jose Menendez, John Kouvetakis May 2011

Complementary Metal-Oxide Semiconductor-Compatible Detector Materials With Enhanced 1550 Nm Responsivity Via Sn-Doping Of Ge/Si(100), Richard T. Beeler, Jay Mathews, Mee-Yi Ryu, Yung-Kee Yeo, Jose Menendez, John Kouvetakis

Faculty Publications

Previously developed methods used to grow Ge1−ySny alloys on Si are extended to Sn concentrations in the 1019−1020 cm−3 range. These concentrations are shown to be sufficient to engineer large increases in the responsivity of detectors operating at 1550 nm. The dopant levels of Sn are incorporated at temperatures in the 370–390 °C range, yielding atomically smooth layers devoid of threading defects at high growth rates of 15–30 nm/min. These conditions are far more compatible with complementary metal-oxide semiconductor processing than the high growth and processing temperatures required to achieve the same …


Graphene: Material That Will Change The Future, Jigar Desai, Darryl Reese Apr 2011

Graphene: Material That Will Change The Future, Jigar Desai, Darryl Reese

Festival of Communities: UG Symposium (Posters)

Graphene is the most recent material discovered by scientists and is a star on the horizon of materials science and condensed matter physics. The one atom thick, two dimensional materials is an amazing conductor of electricity. Although graphene was not discovered completely until 2004, it has already revealed potential applications and scientists have begun researching ways of developing graphene products for the market. Only two products have been successfully produced so far, but scientists have encountered amazing results. This material has many potential applications in the real world and is about to change the future in a positive way.


Section Abstracts: Astronomy, Mathematics And Physics With Materials Science Apr 2011

Section Abstracts: Astronomy, Mathematics And Physics With Materials Science

Virginia Journal of Science

Abstracts for the Astronomy, Mathematics, and Physics with Materials Science Section for the 89th Annual Meeting of the Virginia Academy of Science, May 25-27, 2011, University of Richmond, Richmond VA.


An Analytical Model Of Nanometer Scale Viscoelastic Properties Of Polymer Surfaces Measured Using An Atomic Force Microscope, Jacob B. Goldberg Mar 2011

An Analytical Model Of Nanometer Scale Viscoelastic Properties Of Polymer Surfaces Measured Using An Atomic Force Microscope, Jacob B. Goldberg

Theses and Dissertations

The United States Air Force and the Department of Defense is increasingly interested in nanomaterials. To study these materials, one needs to measure the mechanics of materials on the nanoscale. Over the past few decades the atomic force microscope (AFM) has been used in various methods to establish local surface properties at the nanoscale. In particular, surface elasticity measurements are crucial to understanding nanoscale surface properties. Problems arise, however, when measuring soft surfaces such as polymers and biological specimens, because these materials have a more complex viscoelastic response. This research focuses on modeling an AFM dynamic nanoindentation experiment intended to …


Analysis Of Interband, Intraband, And Plasmon Polariton Transitions In Silver Nanoparticle Films Via In Situ Real-Time Spectroscopic Ellipsometry, S. A. Little, R. W. Collins, S. Marsillac Mar 2011

Analysis Of Interband, Intraband, And Plasmon Polariton Transitions In Silver Nanoparticle Films Via In Situ Real-Time Spectroscopic Ellipsometry, S. A. Little, R. W. Collins, S. Marsillac

Electrical & Computer Engineering Faculty Publications

The dielectric function of Ag nanoparticle films, deduced from an analysis of in situ real-time spectroscopic ellipsometry (RTSE) measurements, is found to evolve with time during deposition in close consistency with the film structure, deduced in the same RTSE analysis. In the nucleation regime, the intraband dielectric function component is absent and plasmon polariton behavior dominates. Only at nuclei contact, does the intraband amplitude appear, increasing above zero. Both intraband and plasmon amplitudes coexist during surface smoothening associated with coalescence. The intraband relaxation time increases rapidly after surface smoothening is complete, also in consistency with the thin film structural evolution.


Modeling Diverse Physics Of Nanoparticle Self-Assembly In Pulsed Laser-Irradiated Metallic Films, Mikhail Khenner Jan 2011

Modeling Diverse Physics Of Nanoparticle Self-Assembly In Pulsed Laser-Irradiated Metallic Films, Mikhail Khenner

Mathematics Faculty Publications

Presents physics behind dewetting of thin liquid films and mathematical/computational modeling tools (Educational/Research presentation for senior physics majors).


Stability Of A Strongly Anisotropic Thin Epitaxial Film In A Wetting Interaction With Elastic Substrate, Mikhail Khenner, Wondimu T. Tekalign, Margo S. Levine Jan 2011

Stability Of A Strongly Anisotropic Thin Epitaxial Film In A Wetting Interaction With Elastic Substrate, Mikhail Khenner, Wondimu T. Tekalign, Margo S. Levine

Mathematics Faculty Publications

The linear dispersion relation for longwave surface perturbations, as derived by Levine et al. Phys. Rev. B 75, 205312 (2007) is extended to include a smooth surface energy anisotropy function with a variable anisotropy strength (from weak to strong, such that sharp corners and slightly curved facets occur on the corresponding Wulff shape). Through detailed parametric studies it is shown that a combination of a wetting interaction and strong anisotropy, and even a wetting interaction alone results in complicated linear stability characteristics of strained and unstrained films.


Stability Of A Strongly Anisotropic Thin Epitaxial Film In A Wetting Interaction With Elastic Substrate, Mikhail Khenner, Wondimu Tekalign, Margo Levine Jan 2011

Stability Of A Strongly Anisotropic Thin Epitaxial Film In A Wetting Interaction With Elastic Substrate, Mikhail Khenner, Wondimu Tekalign, Margo Levine

Mathematics Faculty Publications

The linear dispersion relation for longwave surface perturbations, as derived by Levine et al. Phys. Rev. B 75, 205312 (2007) is extended to include a smooth surface energy anisotropy function with a variable anisotropy strength (from weak to strong, such that sharp corners and slightly curved facets occur on the corresponding Wulff shape). Through detailed parametric studies it is shown that a combination of a wetting interaction and strong anisotropy, and even a wetting interaction alone results in complicated linear stability characteristics of strained and unstrained films.


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 Jan 2011

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 …


Observations On Braided Thin Wire Nucleate Boiling In Microgravity, Justin P. Koeln, Jeffrey C. Boulware, Heng Ban, Jr Dennison Jan 2011

Observations On Braided Thin Wire Nucleate Boiling In Microgravity, Justin P. Koeln, Jeffrey C. Boulware, Heng Ban, Jr Dennison

Publications

A microgravity experiment was conducted on the Space Shuttle Endeavor (STS-108) to observe sustained nucleate boiling of water. Subcooled water was boiled with a single strand and a braid of three 0.16. mm diameter and 80. mm long Nichrome resistive wires. A CCD video camera recorded the experiment while six thermistors recorded the temperature of the fluid at various distances from the heating element. This paper reports experimental results in observations, measurements, and data analysis. Bubble explosions were found to take place shortly after the onset of boiling for both the single and braid of wires. The explosion may produce …


Electron-Phonon Interactions And Quantum Confinement Effects On Optical Transitions In Nanoscale Silicon Films, Vimal Kumar Kamineni Jan 2011

Electron-Phonon Interactions And Quantum Confinement Effects On Optical Transitions In Nanoscale Silicon Films, Vimal Kumar Kamineni

Legacy Theses & Dissertations (2009 - 2024)

Theoretical studies have attributed the temperature dependence of the linear optical response (dielectric function) of bulk semiconductors to electron-phonon interactions and thermal expansion of the lattice. However, the role of phonons in the optical properties of nanoscale structures is often overlooked. This thesis systematically investigates the impact of both carrier confinement and electron-phonon interactions using nanoscale films of silicon in crystalline silicon quantum wells (c-Si QW). Spectroscopic ellipsometry (SE) is a linear optical technique used to of extract the dielectric function and thickness of very thin films. X-ray reflectivity (XRR) was used as the complementary thickness metrology method. The dielectric …


Nucleation, Wetting And Agglomeration Of Copper And Copper-Alloy Thin Films On Metal Liner Surfaces, Stephanie Florence Labarbera Jan 2011

Nucleation, Wetting And Agglomeration Of Copper And Copper-Alloy Thin Films On Metal Liner Surfaces, Stephanie Florence Labarbera

Legacy Theses & Dissertations (2009 - 2024)

One of the key challenges in fabricating narrower and higher aspect ratio interconnects using damascene technology has been achieving an ultra-thin (~2 nm) and continuous Cu seed coverage on trench sidewalls. The thin seed is prone to agglomeration because of poor Cu wetting on the Ta liner. Using in-situ conductance measurements, the effect of lowering the substrate temperature during Cu seed deposition has been studied on tantalum (Ta) and ruthenium (Ru) liner surfaces. On a Ta surface, it was found that lowering the deposition temperature to -65°C increases the nucleation rate of the Cu thin film, and reduces the minimum …


Growth And Characterization Of Thermoelectric Ba8Ga16Ge30 Type-I Clathrate Thin-Films Deposited By Pulsed Dual-Laser Ablation, Robert Harry Hyde Jan 2011

Growth And Characterization Of Thermoelectric Ba8Ga16Ge30 Type-I Clathrate Thin-Films Deposited By Pulsed Dual-Laser Ablation, Robert Harry Hyde

USF Tampa Graduate Theses and Dissertations

The on-going interest in thermoelectric (TE) materials, in the form of bulk and films, motivates investigation of materials that exhibit low thermal conductivity and good electrical conductivity. Such materials are phonon-glass electron-crystals (PGEC), and the multi-component type-I clathrate Ba8Ga16Ge30 is in this category. This work reports the first investigation of Ba8Ga16Ge30 films grown by pulsed laser deposition (PLD).

This dissertation details the in-situ growth of polycrystalline type-I clathrate Ba8Ga16Ge30 thin-films by pulsed laser ablation. Films deposited using conventional laser ablation produced films that contained a …


Novel Magnetic Materials For Sensing And Cooling Applications, Anurag Chaturvedi Jan 2011

Novel Magnetic Materials For Sensing And Cooling Applications, Anurag Chaturvedi

USF Tampa Graduate Theses and Dissertations

The overall goals of the present PhD research are to explore the giant magnetoimpedance (GMI) and giant magnetocaloric (GMC) effects in functional magnetic materials and provide guidance on the optimization of the material properties for use in advanced magnetic sensor and refrigeration applications.

GMI has attracted growing interest due to its promising applications in high-performance magnetic sensors. Research in this field is focused on the development of new materials with properties appropriate for practical GMI sensor applications. In this project, we have successfully set up a new magneto-impedance measurement system in the Functional Materials Laboratory at USF. We have established, …


Nonuniformity In Lattice Contraction Of Bismuth Nanoclusters Heated Near Its Melting Point, A. Esmail, M. Abdel-Fattah, Hani E. Elsayed-Ali Jan 2011

Nonuniformity In Lattice Contraction Of Bismuth Nanoclusters Heated Near Its Melting Point, A. Esmail, M. Abdel-Fattah, Hani E. Elsayed-Ali

Electrical & Computer Engineering Faculty Publications

The structural properties of bismuth nanoclusters were investigated with transmission high-energy electron diffraction from room temperature up to 525 ± 6 K. The Bi nanoclusters were fabricated by thermal evaporation at room temperature on transmission electron microscope grids coated with an ultrathin carbon film, followed by thermal and femtosecond laser annealing. The annealed sample had an average cluster size of ∼14 nm along the minor axis and ∼16 nm along the major axis. The Debye temperature of the annealed nanoclusters was found to be 53 ± 6 K along the [012] direction and 86 ± 9 K along the [110] …


Electronically Enhanced Surface Diffusion During Ge Growth On Si(100), Ali Orguz Er, Hani E. Elsayed-Ali Jan 2011

Electronically Enhanced Surface Diffusion During Ge Growth On Si(100), Ali Orguz Er, Hani E. Elsayed-Ali

Physics Faculty Publications

The effect of nanosecond pulsed laser excitation on surface diffusion during the growth of Ge on Si(100) at 250 °C was studied. In situ reflection high-energy electron diffraction was used to measure the surface diffusion coefficient while ex situ atomic force microscopy was used to probe the structure and morphology of the grown quantum dots. The results show that laser excitation of the substrate increases the surface diffusion during the growth of Ge on Si(100), changes the growth morphology, improves the crystalline structure of the grown quantum dots, and decreases their size distribution. A purely electronic mechanism of enhanced surface …


Tof-Sims Analysis Of Hydrogen In Niobium, From 160°K To 475°K, P. Maheshwari, G. R. Myneni, G. Ciovati, C. Zhou, F. A. Stevie, J. M. Rigsbee, D. P. Griffis, A. D. Batchelor Jan 2011

Tof-Sims Analysis Of Hydrogen In Niobium, From 160°K To 475°K, P. Maheshwari, G. R. Myneni, G. Ciovati, C. Zhou, F. A. Stevie, J. M. Rigsbee, D. P. Griffis, A. D. Batchelor

Physics Faculty Publications

Niobium (Nb) is the material of choice for superconducting radio frequency (SRF) cavities due to its high critical temperature and critical magnetic field. Interstitial impurity elements such as H directly influence the efficiency of these cavities. Quantification of H in Nb is difficult since H is extremely mobile in Nb with a very high diffusion coefficient even at room temperature. In the presented work, Time of Flight Secondary Ion Mass Spectrometry (TOF-SIMS) was used to characterize H in Nb over a wide temperature range (160°K to 475°K) in situ to check for changes in mobility. Multiple experiments showed that as …


Density Functional Theory Study On The Electronic Structure Of N- And P-Type Doped Srtio3 At Anodic Solid Oxide Fuel Cell Conditions, S. Suthirakun, Salai Cheettu Ammal, G. Xiao, Fanglin Chen, Hans-Conrad Zur Loye, Andreas Heyden Jan 2011

Density Functional Theory Study On The Electronic Structure Of N- And P-Type Doped Srtio3 At Anodic Solid Oxide Fuel Cell Conditions, S. Suthirakun, Salai Cheettu Ammal, G. Xiao, Fanglin Chen, Hans-Conrad Zur Loye, Andreas Heyden

Faculty Publications

The electronic conductivity and thermodynamic stability of mixed n-type and p-type doped SrTiO3 have been investigated at anodic solid oxide fuel cell (SOFC) conditions using density functional theory (DFT) calculations. In particular, constrained ab initio thermodynamic calculations have been performed to evaluate the phase stability and reducibility of various Nb- and Ga-doped SrTiO3 at synthesized and anodic SOFC conditions. The density of states (DOS) of these materials was analyzed to study the effects of n- and p-doping on the electronic conductivity. In agreement with experimental observations, we find that the transformation from 20% Nb-doped Sr-deficient SrTiO3 to a non-Sr-deficient phase …