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2013

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Full-Text Articles in Nanoscience and Nanotechnology

Optical Properties Of Gallium-Doped Zinc Oxide-A Low-Loss Plasmonic Material: First-Principles Theory And Experiment, Jongbum Kim, Gururaj V. Naik, Alexander V. Gavrilenko, Krishnaveni Dondapati, Vladimir I. Gavrilenko, S. M. Prokes, O. J. Glembocki, V. M. Shalaev, Alexandra Boltasseva Dec 2013

Optical Properties Of Gallium-Doped Zinc Oxide-A Low-Loss Plasmonic Material: First-Principles Theory And Experiment, Jongbum Kim, Gururaj V. Naik, Alexander V. Gavrilenko, Krishnaveni Dondapati, Vladimir I. Gavrilenko, S. M. Prokes, O. J. Glembocki, V. M. Shalaev, Alexandra Boltasseva

Birck and NCN Publications

Searching for better materials for plasmonic and metamaterial applications is an inverse design problem where theoretical studies are necessary. Using basic models of impurity doping in semiconductors, transparent conducting oxides (TCOs) are identified as low-loss plasmonic materials in the near-infrared wavelength range. A more sophisticated theoretical study would help not only to improve the properties of TCOs but also to design further lower-loss materials. In this study, optical functions of one such TCO, gallium-doped zinc oxide (GZO), are studied both experimentally and by first-principles density-functional calculations. Pulsed-laser-deposited GZO films are studied by the x-ray diffraction and generalized spectroscopic ellipsometry. Theoretical ...


Spatial Spectrograms Of Vibrating Atomic Force Microscopy Cantilevers Coupled To Sample Surfaces, Ryan Wagner, Arvind Raman, Roger Proksch Dec 2013

Spatial Spectrograms Of Vibrating Atomic Force Microscopy Cantilevers Coupled To Sample Surfaces, Ryan Wagner, Arvind Raman, Roger Proksch

Birck and NCN Publications

Many advanced dynamic Atomic Force Microscopy (AFM) techniques such as contact resonance, force modulation, piezoresponse force microscopy, electrochemical strain microscopy, and AFM infrared spectroscopy exploit the dynamic response of a cantilever in contact with a sample to extract local material properties. Achieving quantitative results in these techniques usually requires the assumption of a certain shape of cantilever vibration. We present a technique that allows in-situ measurements of the vibrational shape of AFM cantilevers coupled to surfaces. This technique opens up unique approaches to nanoscale material property mapping, which are not possible with single point measurements alone. (C) 2013 AIP Publishing ...


Biogenic Synthesis, Photocatalytic, And Photoelectrochemical Performance Of Ag–Zno Nanocomposite, S. A. Ansari, Mohammad Mansoob Khan Dr, M. O. Ansari, J. Lee, M. H. Cho Dec 2013

Biogenic Synthesis, Photocatalytic, And Photoelectrochemical Performance Of Ag–Zno Nanocomposite, S. A. Ansari, Mohammad Mansoob Khan Dr, M. O. Ansari, J. Lee, M. H. Cho

Dr. Mohammad Mansoob Khan

The development of coupled photoactive materials (metal/semiconductor) has resulted in significant advancements in heterogeneous visible light photocatalysis. This work reports the novel biogenic synthesis of visible light active Ag–ZnO nanocomposite for photocatalysis and photoelectrode using an electrochemically active biofilm (EAB). The results showed that the EAB functioned as a biogenic reducing tool for the reduction of Ag+, thereby eliminating the need for conventional reducing agents. The as-prepared Ag–ZnO nanocomposite was characterized by X-ray diffraction, transmission electron microscopy, diffuse reflectance spectroscopy, photoluminescence spectroscopy, and X-ray photoelectron spectroscopy. The photocatalytic experiments showed that the Ag–ZnO nanocomposite possessed excellent ...


The Role Of Oxygen In The Uptake Of Deuterium In Lithiated Graphite, C. N. Taylor, J. Dadras, Kara E. Luitjohan, Jean P. Allain, P. S. Kristic, C. H. Skinner Dec 2013

The Role Of Oxygen In The Uptake Of Deuterium In Lithiated Graphite, C. N. Taylor, J. Dadras, Kara E. Luitjohan, Jean P. Allain, P. S. Kristic, C. H. Skinner

Birck and NCN Publications

We investigate the mechanism of deuterium retention by lithiated graphite and its relationship to the oxygen concentration through surface sensitive experiments and atomistic simulations. Deposition of lithium on graphite yielded 5%-8% oxygen surface concentration and when subsequently irradiated with D ions at energies between 500 and 1000 eV/amu and fluences over 10(16) cm(-2) the oxygen concentration rose to between 25% and 40%. These enhanced oxygen levels were reached in a few seconds compared to about 300 h when the lithiated graphite was allowed to adsorb oxygen from the ambient environment under equilibrium conditions. Irradiating graphite without ...


Vapor–Liquid–Solid Growth Of Serrated Gan Nanowires: Shape Selection Driven By Kinetic Frustration, Zheng Ma, Dillon Mcdowell, Eugen Panaitescu, Albert V. Davydov, Moneesh Upmanyu, Latika Menon Dec 2013

Vapor–Liquid–Solid Growth Of Serrated Gan Nanowires: Shape Selection Driven By Kinetic Frustration, Zheng Ma, Dillon Mcdowell, Eugen Panaitescu, Albert V. Davydov, Moneesh Upmanyu, Latika Menon

Moneesh Upmanyu

Compound semiconducting nanowires are promising building blocks for several nanoelectronic devices yet the inability to reliably control their growth morphology is a major challenge. Here, we report the Au-catalyzed vapor–liquid–solid (VLS) growth of GaN nanowires with controlled growth direction, surface polarity and surface roughness. We develop a theoretical model that relates the growth form to the kinetic frustration induced by variations in the V(N)/III(Ga) ratio across the growing nanowire front. The model predictions are validated by the trends in the as-grown morphologies induced by systematic variations in the catalyst particle size and processing conditions. The ...


A Study Of Titania Nanotube Synthesis In Chloride-Ion-Containing Media, E. Panaitescu, C. Richter, L. Menon Dec 2013

A Study Of Titania Nanotube Synthesis In Chloride-Ion-Containing Media, E. Panaitescu, C. Richter, L. Menon

Eugen Panaitescu

We have completed a detailed experimental investigation into the recently discovered synthesis of titania nanotubes in chloride-ion-containing media. We show that the role of the chloride ions is catalytic and it has a strong effect in increasing the reactivity of the solution, while the nature of cations has no visible role. We have identified the critical parameters for optimal growth and fast production of nanotubes, and a basic growth mechanism for the tubes is proposed. This opens routes for significant improvements of the method toward uniformity and/or better overall yield, making it a viable alternative to the present established ...


Toward Tailored Functionality Of Titania Nanotube Arrays: Interpretation Of The Magnetic-Structural Correlations, Pegah M. Hosseinpour, Eugen Panaitescu, Don Heiman, Latika Menon, Laura H. Lewis Dec 2013

Toward Tailored Functionality Of Titania Nanotube Arrays: Interpretation Of The Magnetic-Structural Correlations, Pegah M. Hosseinpour, Eugen Panaitescu, Don Heiman, Latika Menon, Laura H. Lewis

Eugen Panaitescu

Ordered arrays of titania nanotubes (NTs) are considered as good candidates for photocatalytic applications including water splitting. Considering that the functionality of these nanostructures is influenced by their morphology, electronic and the crystallographic structure, fundamental understanding of these properties and their possible correlations can clarify the approaches toward enhanced photocatalytic efficiency. In this work, ordered arrays of titania NTs are synthesized electrochemically and are subjected to isochronal annealing treatments in various atmospheres (oxygen-rich, oxygen-deficient and reducing) to modify their morphology, crystal and electronic structure. Upon characterization of these NTs, direct correlations are found between the annealing atmosphere and the corresponding ...


Vapor–Liquid–Solid Growth Of Serrated Gan Nanowires: Shape Selection Driven By Kinetic Frustration, Zheng Ma, Dillon Mcdowell, Eugen Panaitescu, Albert V. Davydov, Moneesh Upmanyu, Latika Menon Dec 2013

Vapor–Liquid–Solid Growth Of Serrated Gan Nanowires: Shape Selection Driven By Kinetic Frustration, Zheng Ma, Dillon Mcdowell, Eugen Panaitescu, Albert V. Davydov, Moneesh Upmanyu, Latika Menon

Eugen Panaitescu

Compound semiconducting nanowires are promising building blocks for several nanoelectronic devices yet the inability to reliably control their growth morphology is a major challenge. Here, we report the Au-catalyzed vapor–liquid–solid (VLS) growth of GaN nanowires with controlled growth direction, surface polarity and surface roughness. We develop a theoretical model that relates the growth form to the kinetic frustration induced by variations in the V(N)/III(Ga) ratio across the growing nanowire front. The model predictions are validated by the trends in the as-grown morphologies induced by systematic variations in the catalyst particle size and processing conditions. The ...


Toward Tailored Functionality Of Titania Nanotube Arrays: Interpretation Of The Magnetic-Structural Correlations, Pegah M. Hosseinpour, Eugen Panaitescu, Don Heiman, Latika Menon, Laura H. Lewis Dec 2013

Toward Tailored Functionality Of Titania Nanotube Arrays: Interpretation Of The Magnetic-Structural Correlations, Pegah M. Hosseinpour, Eugen Panaitescu, Don Heiman, Latika Menon, Laura H. Lewis

Donald Heiman

Ordered arrays of titania nanotubes (NTs) are considered as good candidates for photocatalytic applications including water splitting. Considering that the functionality of these nanostructures is influenced by their morphology, electronic and the crystallographic structure, fundamental understanding of these properties and their possible correlations can clarify the approaches toward enhanced photocatalytic efficiency. In this work, ordered arrays of titania NTs are synthesized electrochemically and are subjected to isochronal annealing treatments in various atmospheres (oxygen-rich, oxygen-deficient and reducing) to modify their morphology, crystal and electronic structure. Upon characterization of these NTs, direct correlations are found between the annealing atmosphere and the corresponding ...


Toward Tailored Functionality Of Titania Nanotube Arrays: Interpretation Of The Magnetic-Structural Correlations, Pegah M. Hosseinpour, Eugen Panaitescu, Don Heiman, Latika Menon, Laura H. Lewis Dec 2013

Toward Tailored Functionality Of Titania Nanotube Arrays: Interpretation Of The Magnetic-Structural Correlations, Pegah M. Hosseinpour, Eugen Panaitescu, Don Heiman, Latika Menon, Laura H. Lewis

Laura H. Lewis

Ordered arrays of titania nanotubes (NTs) are considered as good candidates for photocatalytic applications including water splitting. Considering that the functionality of these nanostructures is influenced by their morphology, electronic and the crystallographic structure, fundamental understanding of these properties and their possible correlations can clarify the approaches toward enhanced photocatalytic efficiency. In this work, ordered arrays of titania NTs are synthesized electrochemically and are subjected to isochronal annealing treatments in various atmospheres (oxygen-rich, oxygen-deficient and reducing) to modify their morphology, crystal and electronic structure. Upon characterization of these NTs, direct correlations are found between the annealing atmosphere and the corresponding ...


Toward Tailored Functionality Of Titania Nanotube Arrays: Interpretation Of The Magnetic-Structural Correlations, Pegah M. Hosseinpour, Eugen Panaitescu, Don Heiman, Latika Menon, Laura H. Lewis Dec 2013

Toward Tailored Functionality Of Titania Nanotube Arrays: Interpretation Of The Magnetic-Structural Correlations, Pegah M. Hosseinpour, Eugen Panaitescu, Don Heiman, Latika Menon, Laura H. Lewis

Latika Menon

Ordered arrays of titania nanotubes (NTs) are considered as good candidates for photocatalytic applications including water splitting. Considering that the functionality of these nanostructures is influenced by their morphology, electronic and the crystallographic structure, fundamental understanding of these properties and their possible correlations can clarify the approaches toward enhanced photocatalytic efficiency. In this work, ordered arrays of titania NTs are synthesized electrochemically and are subjected to isochronal annealing treatments in various atmospheres (oxygen-rich, oxygen-deficient and reducing) to modify their morphology, crystal and electronic structure. Upon characterization of these NTs, direct correlations are found between the annealing atmosphere and the corresponding ...


Vapor–Liquid–Solid Growth Of Serrated Gan Nanowires: Shape Selection Driven By Kinetic Frustration, Zheng Ma, Dillon Mcdowell, Eugen Panaitescu, Albert V. Davydov, Moneesh Upmanyu, Latika Menon Dec 2013

Vapor–Liquid–Solid Growth Of Serrated Gan Nanowires: Shape Selection Driven By Kinetic Frustration, Zheng Ma, Dillon Mcdowell, Eugen Panaitescu, Albert V. Davydov, Moneesh Upmanyu, Latika Menon

Latika Menon

Compound semiconducting nanowires are promising building blocks for several nanoelectronic devices yet the inability to reliably control their growth morphology is a major challenge. Here, we report the Au-catalyzed vapor–liquid–solid (VLS) growth of GaN nanowires with controlled growth direction, surface polarity and surface roughness. We develop a theoretical model that relates the growth form to the kinetic frustration induced by variations in the V(N)/III(Ga) ratio across the growing nanowire front. The model predictions are validated by the trends in the as-grown morphologies induced by systematic variations in the catalyst particle size and processing conditions. The ...


Limit For Thermal Transport Reduction In Si Nanowires With Nanoengineered Corrugations, Sean E. Sullivan, Keng-Hua Lin, Stanislav Avdoshenko, Alejandro Strachan Dec 2013

Limit For Thermal Transport Reduction In Si Nanowires With Nanoengineered Corrugations, Sean E. Sullivan, Keng-Hua Lin, Stanislav Avdoshenko, Alejandro Strachan

Birck and NCN Publications

Non-equilibrium molecular dynamics simulations reveal that the thermal conductance of Si nanowires with periodic corrugations is lower than that of smooth wires with cross-sections equivalent to the constricted portions. This reduction in conductance is up to 30% and tends to plateau with increasing corrugation height. Spatially resolved temperature and heat current maps provide a microscopic understanding of this effect; we find that 80% of the heat current is carried through the constricted area even for high-amplitude corrugations. More importantly, we show that temperature gradient inversion and heat current vortices at the ridge peaks establish fundamental limits on maximum conductance reduction ...


Bubble And Pattern Formation In Liquid Induced By An Electron Beam, Joseph M. Grogan, Nicholas M. Schneider, Frances M. Ross, Haim H. Bau Dec 2013

Bubble And Pattern Formation In Liquid Induced By An Electron Beam, Joseph M. Grogan, Nicholas M. Schneider, Frances M. Ross, Haim H. Bau

Departmental Papers (MEAM)

Liquid cell electron microscopy has emerged as a powerful technique for in situ studies of nanoscale processes in liquids. An accurate understanding of the interactions between the electron beam and the liquid medium is essential to account for, suppress, and exploit beam effects. We quantify the interactions of high energy electrons with water, finding that radiolysis plays an important role, while heating is typically insignificant. For typical imaging conditions, we find that radiolysis products such as hydrogen and hydrated electrons achieve equilibrium concentrations within seconds. At sufficiently high dose-rate, the gaseous products form bubbles. We image bubble nucleation, growth, and ...


Homogeneous Algan/Gan Superlattices Grown On Free-Standing (1(1)Over-Bar00) Gan Substrates By Plasma-Assisted Molecular Beam Epitaxy, Jiayi Shao, Dmitri N. Zakharov, Collin Edmunds, Oana Malis, Michael J. Manfra Dec 2013

Homogeneous Algan/Gan Superlattices Grown On Free-Standing (1(1)Over-Bar00) Gan Substrates By Plasma-Assisted Molecular Beam Epitaxy, Jiayi Shao, Dmitri N. Zakharov, Collin Edmunds, Oana Malis, Michael J. Manfra

Birck and NCN Publications

Two-dimensional and homogeneous growth of m-plane AlGaN by plasma-assisted molecular beam epitaxy has been realized on free-standing (1 (1) over bar 00) GaN substrates by implementing high metal-to-nitrogen (III/N) flux ratio. AlN island nucleation, often reported for m-plane AlGaN under nitrogen-rich growth conditions, is suppressed at high III/N flux ratio, highlighting the important role of growth kinetics for adatom incorporation. The homogeneity and microstructure of m-plane AlGaN/GaN superlattices are assessed via a combination of scanning transmission electron microscopy and high resolution transmission electron microscopy (TEM). The predominant defects identified in dark field TEM characterization are short basal ...


Adsorption And Diffusion Of Gases In Nano-Porous Materials, Nethika Sahani Suraweera Dec 2013

Adsorption And Diffusion Of Gases In Nano-Porous Materials, Nethika Sahani Suraweera

Doctoral Dissertations

In this work, a systematic computational study directed toward developing a molecular-level understanding of gas adsorption and diffusion characteristics in nano-porous materials is presented. Two different types of porous adsorbents were studied, one crystalline and the other amorphous. Physisorption and diffusion of hydrogen in ten iso-reticular metal-organic frameworks (IRMOFs) were investigated. A set of nine adsorbents taken from a class of novel, amorphous nano-porous materials composed of spherosilicate building blocks and isolated metal sites was also studied, with attention paid to the adsorptive and diffusive behavior of hydrogen, methane, carbon dioxide and their binary mixtures. Both classes of materials were ...


An Integrated Multidisciplinary Nanoscience Concentration Certificate Program For Stem Education, Karen S. Martirosyan, Mikhail M. Bouniaev, Malik Rachmanov, Ahmed Touhami, Nazmul Islam, Davood Askari, Tarek Trad, Dmitri Litvinov, Sergey E. Lyshevski Dec 2013

An Integrated Multidisciplinary Nanoscience Concentration Certificate Program For Stem Education, Karen S. Martirosyan, Mikhail M. Bouniaev, Malik Rachmanov, Ahmed Touhami, Nazmul Islam, Davood Askari, Tarek Trad, Dmitri Litvinov, Sergey E. Lyshevski

Physics and Astronomy Faculty Publications and Presentations

Integration of nanoscience and nanotechnology curricula into the College of Science, Mathematics, and Technology (CSMT) at the University of Texas at Brownsville (UTB) is reported. The rationale for the established multidisciplinary Nanoscience Concentration Certificate Program (NCCP) is to: (i) develop nanotechnology-relevant courses within a comprehensive Science, Engineering and Technology curriculum, and, to offer students an opportunity to graduate with a certificate in nanoscience and nanotechnology; (ii) to contribute to students' success in achieving student outcomes across all college's majors, and, improve the breath, depth and quality of science, technology, engineering and mathematics (STEM) graduates' education; (iii) through NCCP, recruit ...


Structure And Energetics Of Nanoparticles And Ionomer Films In Fuel Cell Catalyst Layers, Qianping He Dec 2013

Structure And Energetics Of Nanoparticles And Ionomer Films In Fuel Cell Catalyst Layers, Qianping He

Doctoral Dissertations

Improving the durability and utilization efficiency of the platinum-on-carbon (Pt/C) catalyst is of vital importance to the commercialization of the polymer electrolyte membrane fuel cell (PEMFC). This body of work provides molecular level insights to aid the fulfillment of this goal. Chapter 1 describes the use of molecular dynamics (MD) simulation in an effort to understand the Pt/C degradation issue from the nano-adhesion point of view. The roles of catalyst nanoparticle size, shape, Pt/C surface oxidation and the extent of ionomer film hydration are investigated to study their effects on nano-particle adhesion. It is found that the ...


Assessing Different Zeolitic Adsorbents For Their Potential Use In Kr And Xe Separation, Breetha Alagappan Dec 2013

Assessing Different Zeolitic Adsorbents For Their Potential Use In Kr And Xe Separation, Breetha Alagappan

UNLV Theses, Dissertations, Professional Papers, and Capstones

Separation of Kr from Xe is an important problem in spent nuclear fuel fission gas management. The energy intensive and expensive cryogenic distillation method is currently used to separate these gases. In this thesis, we have carried out the research into appropriate sorbents for the separation of Kr and Xe using pressure swing adsorption. We have examined zeolites using gas adsorption studies as they have the potential to be more cost effective than other sorbents. Zeolites are microporous aluminosilicates and have ordered pore structures. The pores in zeolites have extra-framework cations are substantially free to move. The mobility of cations ...


Near-Infrared Surface-Enhanced Fluorescence Using Silver Nanoparticles In Solution, Michael D. Furtaw Dec 2013

Near-Infrared Surface-Enhanced Fluorescence Using Silver Nanoparticles In Solution, Michael D. Furtaw

Mechanical (and Materials) Engineering -- Dissertations, Theses, and Student Research

Fluorescence spectroscopy is a widely used detection technology in many research and clinical assays. Further improvement to assay sensitivity may enable earlier diagnosis of disease, novel biomarker discovery, and ultimately, improved outcomes of clinical care along with reduction in costs. Near-infrared, surface-enhanced fluorescence (NIR-SEF) is a promising approach to improve assay sensitivity via simultaneous increase in signal with a reduction in background. This dissertation describes research conducted with the overall goal to determine the extent to which fluorescence in solution may be enhanced by altering specific variables involved in the formation of plasmonactive nanostructures of dye-labeled protein and silver nanoparticles ...


Friction And Wear Of Polytetrafluoroethylene/Graphene Oxide Composite Thin Films, Justin Kyle Carter Dec 2013

Friction And Wear Of Polytetrafluoroethylene/Graphene Oxide Composite Thin Films, Justin Kyle Carter

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 Dec 2013

Zinc Oxide Nanorod Based Ultraviolet Detectors With Wheatstone Bridge Design, Arun Vasudevan

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 ...


Structure And Properties Of Polypropylene-Nanoclay Composites, Raghavendra R. Hegde Dr Nov 2013

Structure And Properties Of Polypropylene-Nanoclay Composites, Raghavendra R. Hegde Dr

Raghavendra R Hegde Dr

The structure, morphology and mechanical properties of polypropylene-nanoclay composites with 1 to 15 wt.% nanoclay additives were investigated. Mixture of intercalated and exfoliated morphology was observed in nanocomposites. At higher weight percentage reinforcement (10–15 wt.%), up to 67 % improvement in tensile modulus is observed. At higher weight percentage, exclusion of clay additives at the boundary of spherulites was observed. This study illustrates that along with the thermodynamic driving force, spherulite formation also drives the ultimate morphology


Computational Nanoelectronics Research And Education At Nanohub.Org, Benjamin P. Haley, Gerhard Klimeck, Mathieu Luisier, Dragica Vasileska, Abhijeet Paul, Swaroop Shivarajapura, Diane L. Beaudoin Nov 2013

Computational Nanoelectronics Research And Education At Nanohub.Org, Benjamin P. Haley, Gerhard Klimeck, Mathieu Luisier, Dragica Vasileska, Abhijeet Paul, Swaroop Shivarajapura, Diane L. Beaudoin

Gerhard Klimeck

The simulation tools and resources available at nanoHUB.org offer significant opportunities for both research and education in computational nanoelectronics. Users can run simulations on existing powerful computational tools rather than developing yet another niche simulator. The worldwide visibility of nanoHUB provides tool authors with an unparalleled venue for publishing their tools. We have deployed a new quantum transport simulator, OMEN, a state-of-the-art research tool, as the engine driving two tools on nanoHUB. The educational resources of nanoHUB are one fo the most important aspects of the project, according to user surveys. new collections of tools into unified curricula have ...


Structures And Energetics Of Si Nanotubes From Molecular Dynamics And Density Functional Theory, Amritanshu Palaria, Gerhard Klimeck, Alejandro Strachan Nov 2013

Structures And Energetics Of Si Nanotubes From Molecular Dynamics And Density Functional Theory, Amritanshu Palaria, Gerhard Klimeck, Alejandro Strachan

Gerhard Klimeck

We use molecular dynamics (MD) with a first principles-based force field (ReaxFF) and density functional theory (DFT) to predict the atomic structure, energetics and elastic propoerties of Si nanotubes. We find various low-energy and low-symmetry hollow structures with external diameters of about 1 nm. These are the most stable structures in this small-diameter regime reported so far and exhibit properties very different from the bulk. While the cohesive energies of the four most stable nanotubes reported here are similar (from 0.638 to 0.697 eV above bulk Si), they have disparate Young's moduli (from 72 to 123 GPa).


Interface Trap Density Metrology From Sub-Threshold Transport In Highly Scaled Undoped Si N-Finfets, Abhijeet Paul, Giuseppe C. Tettamanz, Sunhee Lee, Saumitra R. Mehrotra, Nadine Collaert, Serge Biesemans, Sven Rogge, Gerhard Klimeck Nov 2013

Interface Trap Density Metrology From Sub-Threshold Transport In Highly Scaled Undoped Si N-Finfets, Abhijeet Paul, Giuseppe C. Tettamanz, Sunhee Lee, Saumitra R. Mehrotra, Nadine Collaert, Serge Biesemans, Sven Rogge, Gerhard Klimeck

Gerhard Klimeck

Channel conductance measurements can be used as a tool to study thermally activated electron transport in the sub-threshold region of state-of-art FinFETs. Together with theoretical Tight- Binding (TB) calculations, this technique can be used to understand the evolution of source-to- channel barrier height (Eb) and of active channel area (S) with gate bias (Vgs). The quantitative difference between experimental and theoretical values that we observe can be attributed to the interface traps present in these FinFETs. Therefore, based on the difference between measured and calculated values of (i) S and (ii) |∂Eb/∂Vgs| (channel to gate coupling), two new methods ...


Enhanced Valence Force Field Model For The Lattice Properties Of Gallium Arsenide, Sebastian Steiger, Mehdi Salmani-Jelodar, Denis Areshkin, Abhijeet Paul, Tillmann Kubis, Michael Povolotskyi, Hong-Hyun Park, Gerhard Klimeck Nov 2013

Enhanced Valence Force Field Model For The Lattice Properties Of Gallium Arsenide, Sebastian Steiger, Mehdi Salmani-Jelodar, Denis Areshkin, Abhijeet Paul, Tillmann Kubis, Michael Povolotskyi, Hong-Hyun Park, Gerhard Klimeck

Gerhard Klimeck

An enhanced valence force field model for zinc-blende crystals is developed to provide a unified description of the isothermal static and dynamical lattice properties of gallium arsenide. The expression for the lattice energy includes a second-nearest-neighbor coplanar interaction term, the Coulomb interaction between partially charged ions, and anharmonicity corrections. General relations are derived between the microscopic force constants and the macroscopic elastic constants in zinc-blende crystals. Applying the model to gallium arsenide, parameter sets are presented that yield quantitative agreement with experimental results for the phonon dispersion, elastic constants, sound velocities, and Gru ̈neisen mode parameters.


Rate Equations From The Keldysh Formalism Applied To The Phonon Peak In Resonant-Tunneling Diodes, Roger Lake, Gerhard Klimeck, Supriyo Datta Nov 2013

Rate Equations From The Keldysh Formalism Applied To The Phonon Peak In Resonant-Tunneling Diodes, Roger Lake, Gerhard Klimeck, Supriyo Datta

Gerhard Klimeck

Starting from the Keldysh formalism, general analytical expressions are derived for the current and the occupation of the well in the presence of inelastic scattering, both at the main peak and at the pho- non peak. These expressions are then evaluated from a continuous coordinate representation of a double-barrier potential profile and also from a tight-binding model of a weakly coupled central site. The resulting expressions are similar, and the analytical expressions derived from the continuous coordi- nate representation compare well with the results obtained from numerical simulations. The analytical expressions and the numerical results show that unlike the main ...


Atomistic Study Of Electronic Structure Of Pbse Nanowires, Abhijeet Paul, Gerhard Klimeck Nov 2013

Atomistic Study Of Electronic Structure Of Pbse Nanowires, Abhijeet Paul, Gerhard Klimeck

Gerhard Klimeck

Lead Selenide (PbSe) is an attractive ‘IV-VI’ semiconductor material to design optical sensors, lasers and thermoelectric devices. Improved fabrication of PbSe nanowires (NWs) enables the utilization of low dimensional quantum effects. The effect of cross-section size (W) and channel orientation on the bandstructure of PbSe NWs is studied using an 18 band sp3d5 tight-binding theory. The bandgap increases almost with the inverse of the W for all the orientations indicating a weak symmetry dependence. [111] and [110] NWs show higher ballistic conductance for the conduction and valence band compared to [100] NWs due to the significant splitting of the projected ...


Performance Analysis Of Statistical Samples Of Graphene Nanoribbon Tunneling Transistors With Line Edge Roughness, Mathieu Luisier, Gerhard Klimeck Nov 2013

Performance Analysis Of Statistical Samples Of Graphene Nanoribbon Tunneling Transistors With Line Edge Roughness, Mathieu Luisier, Gerhard Klimeck

Gerhard Klimeck

Using a three-dimensional, atomistic quantum transport simulator based on the tight-binding method, we investigate statistical samples of single-gate graphene nanoribbon (GNR) tunneling field-effect transistors (TFETs) with different line edge roughness probabilities. We find that as the nanoribbon edges become rougher, the device OFF-current drastically increases due to a reduction of the graphene band gap and an enhancement of source-to-drain tunneling leakage through the gate potential barrier. At the same time, the ON-current remains almost constant. This leads to a deterioration of the transistor subthreshold slopes and to unacceptably low ON/OFF current ratios limiting the switching performances of GNR TFETs.