Open Access. Powered by Scholars. Published by Universities.®

Nanoscience and Nanotechnology Commons

Open Access. Powered by Scholars. Published by Universities.®

2009

Discipline
Institution
Keyword
Publication
Publication Type
File Type

Articles 1 - 30 of 163

Full-Text Articles in Nanoscience and Nanotechnology

Method Of Transferring Strained Semiconductor Structure, Michael Nastasi Dec 2009

Method Of Transferring Strained Semiconductor Structure, Michael Nastasi

Mechanical & Materials Engineering Faculty Publications

The transfer of strained semiconductor layers from one substrate to another substrate involves depositing a multilayer structure on a substrate having surface contaminants. An interface that includes the contaminants if formed in between the deposited layer and the substrate. Hydrogen atoms are introduced into the structure and allowed to diffuse to the interface. Afterward, the deposited multilayer structure is bonded to a second substrate and is separated away at the interface, which results in transferring a multilayer structure from one substrate at least one strained semiconductor layer and at least one strain-induced seed layer. The strain-induced seed layer can be ...


Monitoring Of Immune Cell Response To B Cell Depletion Therapy And Nerve Root Injury Using Spio Enhanced Mri, Daniel L. Thorek Dec 2009

Monitoring Of Immune Cell Response To B Cell Depletion Therapy And Nerve Root Injury Using Spio Enhanced Mri, Daniel L. Thorek

Publicly Accessible Penn Dissertations

Magnetic resonance (MR) is a robust platform for non-invasive, high-resolution anatomical imaging. However, MR imaging lacks the requisite sensitivity and contrast for imaging at the cellular level. This represents a clinical impediment to greater diagnostic accuracy. Recent advances have allowed for the in vivo visualization of populations and even of individual cells using superparamagnetic iron oxide (SPIO) MR contrast agents. These nanoparticles, commonly manifested as a core of a single iron oxide crystal or cluster of crystals coated in a biocompatible shell, function to shorten proton relaxation times. In MR imaging these constructs locally dephase protons, resulting in a decrease ...


Thermal Conduction In Molecular Materials Using Coarse Grain Dynamics: Role Of Mass Diffusion And Quantum Corrections For Molecular Dynamics Simulations, Ya Zhou, Alejandro Strachan Dec 2009

Thermal Conduction In Molecular Materials Using Coarse Grain Dynamics: Role Of Mass Diffusion And Quantum Corrections For Molecular Dynamics Simulations, Ya Zhou, Alejandro Strachan

PRISM: NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems

We use a mesodynamical method, denoted dynamics with implicit degrees of freedom DID, to characterize thermal transport in a model molecular crystal below and above its melting temperature. DID represents groups of atoms molecules in this case using mesoparticles and the thermal role of the intramolecular degrees of freedom DoFs are described implicitly using their specific heat. We focus on the role of these intramolecular DoFs on thermal transport. We find that thermal conductivity is independent of intramolecular specific heat for solid samples and a linear relationship between the two quantities in liquid samples with the coefficient of proportionality being ...


Fabrication Methods For Creating Flexible Polymer Substrate Sensor Tags, Jack L. Skinner, Harvey Ho Dec 2009

Fabrication Methods For Creating Flexible Polymer Substrate Sensor Tags, Jack L. Skinner, Harvey Ho

Mechanical Engineering

The authors describe the design, fabrication, and testing of a passive wireless sensor platform utilizing low-cost commercial surface acoustic wave filters and sensors. Polyimide and polyethylene terephthalate sheets are used as substrates to create a flexible sensor tag that can be applied to curved surfaces. A microfabricated antenna is integrated on the substrate in order to create a compact form factor. The sensor tags are fabricated using 315 MHz surface acoustic wave filters and photodiodes and tested with the aid of a fiber-coupled tungsten lamp. Microwave energy transmitted from a network analyzer is used to interrogate the sensor tag. Due ...


Stochastic Analysis Of Electrostatic Mems Subjected To Parameter Variations, Nitin Agarwal, Narayana R. Aluru Dec 2009

Stochastic Analysis Of Electrostatic Mems Subjected To Parameter Variations, Nitin Agarwal, Narayana R. Aluru

PRISM: NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems

This paper presents an efficient stochastic framework for quantifying the effect of stochastic variations in various design parameters such as material properties, geometrical features, and/or operating conditions on the performance of electrostatic microelectromechanical systems (MEMS) devices. The stochastic framework treats uncertainty as a separate dimension, in addition to space and time, and seeks to approximate the stochastic dependent variables using sparse grid interpolation in the multidimensional random space. This approach can be effectively used to compute important information, such as moments (mean and variance), failure probabilities, and sensitivities with respect to design variables, regarding relevant quantities of interest. The ...


Thermocapillary Effects In Driven Dewetting And Self-Assembly Of Pulsed Laser-Irradiated Metallic Films, Mikhail Khenner Dec 2009

Thermocapillary Effects In Driven Dewetting And Self-Assembly Of Pulsed Laser-Irradiated Metallic Films, Mikhail Khenner

Mathematics Faculty Publications

A mathematical model for the evolution of pulsed laser-irradiated, molten metallic films has been developed using the lubrication theory. The heat transfer problem that incorporates the absorbed heat from a single laser beam or the interfering laser beams is solved analytically. Using this temperature field, we derive the 3D long-wave evolution PDE for the film height. To get insights into dynamics of dewetting, we study the 2D version of the evolution equation by means of a linear stability analysis and by numerical simulations. The stabilizing and destabilizing effects of various system parameters, such as the reflectivity, the peak laser beam ...


Thermocapillary Effects In Driven Dewetting And Self-Assembly Of Pulsed Laser-Irradiated Metallic Films, Mikhail Khenner Dec 2009

Thermocapillary Effects In Driven Dewetting And Self-Assembly Of Pulsed Laser-Irradiated Metallic Films, Mikhail Khenner

Mathematics Faculty Publications

A mathematical model for the evolution of pulsed laser-irradiated, molten metallic films has been developed using the lubrication theory. The heat transfer problem that incorporates the absorbed heat from a single laser beam or the interfering laser beams is solved analytically. Using this temperature field, we derive the 3D long-wave evolution PDE for the film height. To get insights into dynamics of dewetting, we study the 2D version of the evolution equation by means of a linear stability analysis and by numerical simulations. The stabilizing and destabilizing effects of various system parameters, such as the reflectivity, the peak laser beam ...


Thermocapillary Effects In Driven Dewetting And Self-Assembly Of Pulsed Laser-Irradiated Metallic Films, Mikhail Khenner Dec 2009

Thermocapillary Effects In Driven Dewetting And Self-Assembly Of Pulsed Laser-Irradiated Metallic Films, Mikhail Khenner

Mathematics Faculty Publications

A mathematical model for the evolution of pulsed laser-irradiated, molten metallic films has been developed using the lubrication theory. The heat transfer problem that incorporates the absorbed heat from a single laser beam or the interfering laser beams is solved analytically. Using this temperature field, we derive the 3D long-wave evolution PDE for the film height. To get insights into dynamics of dewetting, we study the 2D version of the evolution equation by means of a linear stability analysis and by numerical simulations. The stabilizing and destabilizing effects of various system parameters, such as the reflectivity, the peak laser beam ...


Synthesis And Spectroscopic Characterization Of Nanostructured Thermoelectric Materials, Jason Reppert Dec 2009

Synthesis And Spectroscopic Characterization Of Nanostructured Thermoelectric Materials, Jason Reppert

All Dissertations

Bismuth in the bulk form is a semimetal with a rhombohedral structure. It has a small band overlap between the conduction and valence bands and a highly anisotropic electron effective-mass tensor. Thermoelectric materials, in which one of the three dimensions is in the nanometer regime, exhibit unique quantum confinement properties and have generated much interest in recent years. Theoretical investigations have suggested that nanowires with diameters ≤ 10 nm will possess a figure-of-merit ZT > 2. Prior to this study, it has been shown that Bi nanowires with small enough diameters (~10 nm), prepared via the pulsed laser vaporization method, undergo a ...


Inter-Tube Bonding And Defects In Carbon Nanotubes And The Impact On The Transport Properties And Micro-Morphology, Keqin Yang Dec 2009

Inter-Tube Bonding And Defects In Carbon Nanotubes And The Impact On The Transport Properties And Micro-Morphology, Keqin Yang

All Dissertations

The transport properties of the carbon nanotubes (CNTs) are affected by the tube-tube interaction and the defects presented in the system. Inter-tube bonding, formed during spark plasma sintering (SPS) process, lowers the electrical/thermal resistivity at the tube-tube junctions and also causes new scattering mechanisms such as strong electron-phonon coupling (EPC) at low temperature. More evidences have been found by changing the SPS temperature and doping the CNTs to support the electron-phonon coupling is Kohn anomaly (KA) in as-SPSed CNTs. The phonon drag, appearing in thermoelectric power (TEP) of the as-SPSed CNTs at low temperature, can be explained in the ...


Frequency-Domain Simulations Of A Negative-Index Material With Embedded Gain, Yonatan Sivan, Shumin Xiao, Uday K. Chettiar, Alexander V. Kildishev, V. M. Shalaev Dec 2009

Frequency-Domain Simulations Of A Negative-Index Material With Embedded Gain, Yonatan Sivan, Shumin Xiao, Uday K. Chettiar, Alexander V. Kildishev, V. M. Shalaev

Birck and NCN Publications

We solve the equations governing light propagation in a negative-index material with embedded nonlinearly saturable gain material using a frequency-domain model. We show that available gain materials can lead to complete loss compensation only if they are located in the regions where the field enhancement is maximal. We study the increased enhancement of the fields in the gain composite as well as in the metal inclusions and show analytically that the effective gain is determined by the average near-field enhancement.


Thermocapillary Effects In Driven Dewetting And Self-Assembly Of Pulsed Laser-Irradiated Metallic Films, Mikhail Khenner Nov 2009

Thermocapillary Effects In Driven Dewetting And Self-Assembly Of Pulsed Laser-Irradiated Metallic Films, Mikhail Khenner

Mikhail Khenner

A mathematical model for the evolution of pulsed laser-irradiated, molten metallic films has been developed using the lubrication theory. The heat transfer problem that incorporates the absorbed heat from a single laser beam or the interfering laser beams is solved analytically. Using this temperature field, we derive the 3D long-wave evolution PDE for the film height. To get insights into dynamics of dewetting, we study the 2D version of the evolution equation by means of a linear stability analysis and by numerical simulations. The stabilizing and destabilizing effects of various system parameters, such as the reflectivity, the peak laser beam ...


Entropy Considerations In Numerical Simulations Of Non-Equilibrium Rarefied Flows, Sruti Chigullapalli, A. Venkattraman, M. S. Ivanov, Alina A. Alexeenko Nov 2009

Entropy Considerations In Numerical Simulations Of Non-Equilibrium Rarefied Flows, Sruti Chigullapalli, A. Venkattraman, M. S. Ivanov, Alina A. Alexeenko

PRISM: NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems

Non-equilibrium rarefied flows are encountered frequently in supersonic flight at high altitudes, vacuum technology and in microscale devices. Prediction of the onset of non-equilibrium is important for accurate numerical simulation of such flows. We formulate and apply the discrete version of Boltzmann’s H-theorem for analysis of non-equilibrium onset and accuracy of numerical modeling of rarefied gas flows. The numerical modeling approach is based on the deterministic solution of kinetic model equations. The numerical solution approach comprises the discrete velocity method in the velocity space and the finite volume method in the physical space with different numerical flux schemes: the ...


Self-Consistent Multiscale Modeling In The Presence Of Inhomogeneous Fields, Ruichang Xiong, Rebecca L. Empting, Ian C. Morris, David J. Keffer Nov 2009

Self-Consistent Multiscale Modeling In The Presence Of Inhomogeneous Fields, Ruichang Xiong, Rebecca L. Empting, Ian C. Morris, David J. Keffer

Faculty Publications and Other Works -- Chemical and Biomolecular Engineering

Molecular dynamics (MD) simulations of a Lennard–Jones fluid in an inhomogeneous external field generate steady-state profiles of density and pressure with nanoscopic heterogeneities. The continuum level of mass, momentum, and energy transport balances is capable of reproducing the MD profiles only when the equation of state for pressure as a function of density is extracted directly from the molecular level of description. We show that the density profile resulting from simulation is consistent with both a molecular-level theoretical prediction from statistical mechanics as well as the solution of the continuum-level set of differential equations describing the conservation of mass ...


Manifestation Of Kohn Anomaly In 1/F Fluctuations In Metallic Carbon Nanotubes, Ju Hee Back, Cheng-Lin Tsai, Sunkook Kim, Saeed Mohammadi, Moonsub Shim Nov 2009

Manifestation Of Kohn Anomaly In 1/F Fluctuations In Metallic Carbon Nanotubes, Ju Hee Back, Cheng-Lin Tsai, Sunkook Kim, Saeed Mohammadi, Moonsub Shim

Birck and NCN Publications

Low-frequency noise in metallic single walled carbon nanotubes is shown to be strongly dependent on the Fermi level position and the applied electric field across the nanotube. Resonance-like enhancement observed near optical phonon energy only when the Fermi level lies near the Dirac point is correlated to Raman G-band softening and broadening. The results suggest that the competition between zone-center and zone-boundary phonon scattering is the underlying origin of the large enhancement and resonance-like behavior of 1/f noise.


An Unstructured Finite Volume Method For Incompressible Flows With Complex Immersed Boundaries, Lin Sun, Sanjay Mathur, Jayathi Y. Murthy Nov 2009

An Unstructured Finite Volume Method For Incompressible Flows With Complex Immersed Boundaries, Lin Sun, Sanjay Mathur, Jayathi Y. Murthy

PRISM: NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems

A numerical method is developed for solving the 3D, unsteady, incompressible flows with immersed moving soldis of arbitrary geometrical complexity. A co-located (non-staggered) finite volume method is employed to solve the Navier-Stokes governing equeations for flow region using arbitrary convex polyhedral meshes. The solid region is represented by a set of material points with known position and velocity. Faces in the flow region located in the immediate vicinity of the solid body are marked as immersed boundary (IB) faces. At every instant in time, the influence of the body on the flowis accounted for by reconstructing implicitly the velocity the ...


Phase Stability And Transformations In Niti From Density, Karthik Guda Vishnu, Alejandro Strachan Nov 2009

Phase Stability And Transformations In Niti From Density, Karthik Guda Vishnu, Alejandro Strachan

PRISM: NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems

We used density functional theory to characterize various crystalline phases of NiTi alloys: (i) high-temperature austenite phase B2; (ii) orthorhombic B19; (iii) the monoclinic martensite phase B190; and (iv) a body-centered orthorhombic phase (BCO), theoretically predicted to be the ground state. We also investigated possible transition pathways between the various phases and the energetics involved. We found B19 to be metastable with a 1 meV energy barrier separating it from B190. Interestingly, we predicted a new phase of NiTi, denoted B1900, that is involved in the transition between B190 and BCO. B1900 is monoclinic and can exhibit shape memory; furthermore ...


A Domain Adaptive Stochastic Collocation Approach For Analysis Of Mems Under Uncertainties, Nitin Agarwal, N R. Aluru Nov 2009

A Domain Adaptive Stochastic Collocation Approach For Analysis Of Mems Under Uncertainties, Nitin Agarwal, N R. Aluru

Other Nanotechnology Publications

This work proposes a domain adaptive stochastic collocation approach for uncertainty quantification, suitable for effective handling of discontinuities or sharp variations in the random domain. The basic idea of the proposed methodology is to adaptively decompose the random domain into subdomains. Within each subdomain, a sparse grid interpolant is constructed using the classical Smolyak construction [S. Smolyak, Quadrature and interpo- lation formulas for tensor products of certain classes of functions, Soviet Math. Dokl. 4 (1963) 240–243], to approximate the stochastic solution locally. The adaptive strategy is governed by the hierarchical surpluses, which are computed as part of the interpolation ...


Generating Integrated-Circuit Patterns Via Cutting And Stitching Of Gratings, Lin Zhao, Yi Xuan, Minghao Qi Nov 2009

Generating Integrated-Circuit Patterns Via Cutting And Stitching Of Gratings, Lin Zhao, Yi Xuan, Minghao Qi

Birck and NCN Publications

Integrated-circuit patterns, such as those of transistor gates, usually consist of multivertex paths whose line segments are along two orthogonal directions. Such patterns are sometimes called "Manhattan structures" and are typically designed to achieve the highest packing density with a given linewidth. Owing to their arbitrary shapes, these patterns are predominantly generated via electron-beam lithography, a serial process which is inherently slow compared to parallel processes. Moreover, throughput is further reduced with the necessity of proximity correction in electron-beam lithography. On the other hand, interference lithography is a low-cost, parallel process that can achieve small linewidths and pitches, yet the ...


Thermodynamics Of Hydrogen Vacancies In Mgh2 From First-Principles Calculations And Grand-Canonical Statistical Mechanics, R Grau-Crespo, K C. Smith, Timothy Fisher, N H. De Leeuw, U V. Waghmare Nov 2009

Thermodynamics Of Hydrogen Vacancies In Mgh2 From First-Principles Calculations And Grand-Canonical Statistical Mechanics, R Grau-Crespo, K C. Smith, Timothy Fisher, N H. De Leeuw, U V. Waghmare

Birck and NCN Publications

Ab initio calculations and statistical mechanics are combined to elucidate the thermodynamics of H vacancies in MgH2. A general method based on a grand-canonical ensemble of defect configurations is presented to model the exchange of hydrogen between crystalline MgH2 and gas-phase H-2. We find that, even at the lowest hydrogen partial pressures at which the hydride phase is stable, MgH2 is capable of accommodating only very small concentrations of hydrogen vacancies. These vacancies are mainly isolated rather than forming clusters, contrary to what is expected from a simple energetic analysis.


Nanoscale Friction Switches: Friction Modulation Of Monomolecular Assemblies Using External Electric Fields, Kanaga Karuppiah Kanaga Subramanian, Yibo Zhou, L. Keith Woo, Sriram Sundararajan Oct 2009

Nanoscale Friction Switches: Friction Modulation Of Monomolecular Assemblies Using External Electric Fields, Kanaga Karuppiah Kanaga Subramanian, Yibo Zhou, L. Keith Woo, Sriram Sundararajan

Mechanical Engineering Publications

This paper presents experimental investigations to actively modulate the nanoscale friction properties of a self-assembled monolayer (SAM) assembly using an external electric field that drives conformational changes in the SAM. Such “friction switches” have widespread implications in interfacial energy control in micro/nanoscale devices. Friction response of a low-density mercaptocarboxylic acid SAM is evaluated using an atomic force microscope (AFM) in the presence of a DC bias applied between the sample and the AFM probe under a nitrogen (dry) environment. The low density allows reorientation of individual SAM molecules to accommodate the attractive force between the −COOH terminal group and ...


Gas Sensing Properties Of Single Conducting Polymer Nanowires And The Effect Of Temperature, Yaping Dan, Yanyan Cao, Tom E. Mallouk, Stephane Evoy, A.T. Charlie Johnson Oct 2009

Gas Sensing Properties Of Single Conducting Polymer Nanowires And The Effect Of Temperature, Yaping Dan, Yanyan Cao, Tom E. Mallouk, Stephane Evoy, A.T. Charlie Johnson

Departmental Papers (ESE)

We measured the electronic properties and gas sensing responses of template-grown poly(3,4-ethylenedioxythiophene)/poly(styrenesulfonate) (PEDOT/PSS)-based nanowires. The nanowires had a 'striped' structure (gold–PEDOT/PSS–gold), and were typically 8 µm long (1 µm–6 µm–1 µm for the sections, respectively) and 220 nm in diameter. Single-nanowire devices were contacted with pre-fabricated gold electrodes using dielectrophoretic assembly. A polymer conductivity of 11.5 ± 0.7 S cm−1 and a contact resistance of 27.6 ± 4 kΩ were inferred from measurements on nanowires of varying length and diameter. The nanowire sensors detected a variety of ...


A Numerical Fatigue Damage Model For Life Scatter Of Mems Devices, Behrooz Jalalahmadi, Farshid Sadeghi, Dimitrios Peroulis Oct 2009

A Numerical Fatigue Damage Model For Life Scatter Of Mems Devices, Behrooz Jalalahmadi, Farshid Sadeghi, Dimitrios Peroulis

PRISM: NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems

This paper presents a fatigue damage model to estimate fatigue lives of microelectromechanical systems (MEMS) devices and account for the effects of topological randomness of material microstructure. For this purpose, the damage mechanics modeling approach is incorporated into a new Voronoi finite-element model (VFEM). The VFEM developed for this investigation is able to consider both intergranular crack initiation (debonding) and propagation stages. The model relates the fatigue life to a damage parameter "D" which is a measure of the gradual material degradation under cyclic loading. The fatigue damage model is then used to investigate the effects of microstructure randomness on ...


Numerical Simulation Of Gas-Phonon Coupling In Thermal Transpiration Flows, Xiaohui Guo, Dhruv Singh, Jayathi Murthy, Alina A. Alexeenko Oct 2009

Numerical Simulation Of Gas-Phonon Coupling In Thermal Transpiration Flows, Xiaohui Guo, Dhruv Singh, Jayathi Murthy, Alina A. Alexeenko

PRISM: NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems

Thermal transpiration is a rarefied gas flow driven by a wall temperature gradient and is a promising mechanism for gas pumping without moving parts, known as the Knudsen pump. Obtaining temperature measurements along capillary walls in a Knudsen pump is difficult due to extremely small length scales. Meanwhile, simplified analytical models are not applicable under the practical operating conditions of a thermal transpiration device, where the gas flow is in the transitional rarefied regime. Here, we present a coupled gas-phonon heat transfer and flow model to study a closed thermal transpiration system. Discretized Boltzmann equations are solved for molecular transport ...


Observation Of Quantum-Hall Effect In Gated Epitaxial Graphene Grown On Sic (0001), T Shen, J J. Gu, Y Q. Wu, M L. Bolen, Michael A. Capano, L W. Engel, P. D. Ye Oct 2009

Observation Of Quantum-Hall Effect In Gated Epitaxial Graphene Grown On Sic (0001), T Shen, J J. Gu, Y Q. Wu, M L. Bolen, Michael A. Capano, L W. Engel, P. D. Ye

Birck and NCN Publications

Epitaxial graphene films examined were formed on the Si-face of semi-insulating 4H-SiC substrates by a high temperature sublimation process. A high-k gate stack on the epitaxial graphene was realized by inserting a fully oxidized nanometer thin aluminum film as a seeding layer, followed by an atomic-layer deposition process. The electrical properties of epitaxial graphene films are retained after gate stack formation without significant degradation. At low temperatures, the quantum-Hall effect in Hall resistance is observed along with pronounced Shubnikov-de Haas oscillations in diagonal magnetoresistance of gated epitaxial graphene on SiC (0001).


Orbital Stark Effect And Quantum Confinement Transition Of Donors In Silicon, Rajib Rahman, G P. Lansbergen, Seung H. Park, J Verduijn, Gerhard Klimeck, S Rogge, Lloyd Cl Hollenberg Oct 2009

Orbital Stark Effect And Quantum Confinement Transition Of Donors In Silicon, Rajib Rahman, G P. Lansbergen, Seung H. Park, J Verduijn, Gerhard Klimeck, S Rogge, Lloyd Cl Hollenberg

Birck and NCN Publications

Adiabatic shuttling of single impurity bound electrons to gate-induced surface states in semiconductors has attracted much attention in recent times, mostly in the context of solid-state quantum computer architecture. A recent transport spectroscopy experiment for the first time was able to probe the Stark shifted spectrum of a single donor in silicon buried close to a gate. Here, we present the full theoretical model involving large-scale quantum mechanical simulations that was used to compute the Stark shifted donor states in order to interpret the experimental data. Use of atomistic tight-binding technique on a domain of over a million atoms helped ...


Molecular Dynamics Simulations Of Lattice Thermal Conductivity Of Bismuth Telluride Using Two-Body Interatomic Potentials, Bo Qiu, X Ruan Oct 2009

Molecular Dynamics Simulations Of Lattice Thermal Conductivity Of Bismuth Telluride Using Two-Body Interatomic Potentials, Bo Qiu, X Ruan

Birck and NCN Publications

Two-body interatomic potentials in the Morse potential form have been developed for bismuth telluride, and the potentials are used in molecular dynamics simulations to predict the thermal conductivity. The density-functional theory with local-density approximations is first used to calculate the total energies for many artificially distorted Bi2Te3 configurations to produce the energy surface. Then by fitting to this energy surface and other experimental data, the Morse potential form is parameterized. The fitted empirical interatomic potentials are shown to reproduce the elastic and phonon data well. Molecular dynamics simulations are then performed to predict the thermal conductivity of bulk Bi2Te3 at ...


Atomistic Full-Band Simulations Of Silicon Nanowire Transistors: Effects Of Electron-Phonon Scattering, Mathieu Luisier, Gerhard Klimeck Oct 2009

Atomistic Full-Band Simulations Of Silicon Nanowire Transistors: Effects Of Electron-Phonon Scattering, Mathieu Luisier, Gerhard Klimeck

Birck and NCN Publications

An atomistic full-band quantum transport simulator has been developed to study three-dimensional Si nanowire field-effect transistors in the presence of electron-phonon scattering. The nonequilibrium Green's function (NEGF) formalism is solved in a nearest-neighbor sp(3)d(5)s* tight-binding basis. The scattering self-energies are derived in the self-consistent Born approximation to inelastically couple the full electron and phonon energy spectra. The band dispersion and the eigenmodes of the confined phonons are calculated using a dynamical matrix that includes the bond and the angle deformations of the nanowires. The optimization of the numerical algorithms and the parallelization of the NEGF ...


Gate-Induced G-Factor Control And Dimensional Transition For Donors In Multivalley Semiconductors, Rajib Rahman, Seung H. Park, Timothy B. Boykin, Gerhard Klimeck, Sven Rogge, Lloyd Cl Hollenberg Oct 2009

Gate-Induced G-Factor Control And Dimensional Transition For Donors In Multivalley Semiconductors, Rajib Rahman, Seung H. Park, Timothy B. Boykin, Gerhard Klimeck, Sven Rogge, Lloyd Cl Hollenberg

Birck and NCN Publications

The dependence of the g factors of semiconductor donors on applied electric and magnetic fields is of immense importance in spin-based quantum computation and in semiconductor spintronics. The donor g-factor Stark shift is sensitive to the orientation of the electric and magnetic fields and is strongly influenced by the band-structure and spin-orbit interactions of the host. Using a multimillion atom tight-binding framework, the spin-orbit Stark parameters are computed for donors in multivalley semiconductors, silicon, and germanium. Comparison with limited experimental data shows good agreement for a donor in silicon. Results for gate-induced transition from three-dimensional to two-dimensional wave-function confinement show ...


Sers In Salt Wells, G. V. Pavan Kumar, Joseph Irudayaraj Oct 2009

Sers In Salt Wells, G. V. Pavan Kumar, Joseph Irudayaraj

Birck and NCN Publications

We report herein a simple, inexpensive fabrication methodology of salt microwells, and define the utility of the latter as nanoparticle containers for highly sensitive surface-enhanced Raman scattering (SERS) studies. AFM characterization of Ag and Au loaded salt microwells reveal the ability to contain favorable nanostructures such as nanoparticle dimers, which can significantly enhance the Raman intensity of molecules. By performing diffraction-limited confocal Raman microscopy on salt microwells, we show high sensitivity and fidelity in the detection of dyes, peptides, and proteins, as a proof of our concept. The SERS limit of detection (accumulation time of 1 s) for rhodamine B ...