Numerical Modelling of Graphene Nanoribbon-fets for Analog and Digital Applications

Graphene, that is a monolayer of carbon atoms arranged in a honeycomb lattice, has been isolated only recently from graphite. This material shows very attractive physical properties, like superior carrier mobility, current carrying capability and thermal conductivity. In consideration of that, graphene has been the object of large investigation as a promising candidate to be used in nanometer-scale devices for electronic applications. In this work, graphene nanoribbons (GNRs), that are narrow strips of graphene, for which a band-gap is induced by the quantum confinement of carriers in the transverse direction, have been studied. As experimental GNR-FETs are still far from being ideal, mainly due to the large width and edge roughness, an accurate description of the physical phenomena occurring in these devices is required to have valuable predictions about the performance of these novel structures. A code has been developed to this purpose and used to investigate the performance of 1 to 15-nm wide GNR-FETs. Due to the importance of an accurate description of the quantum effects in the operation of graphene devices, a full-quantum transport model has been adopted: the electron dynamics has been described by a tight-binding (TB) Hamiltonian model and transport has been solved within the formalism of the non-equilibrium Green's functions (NEGF). Both ballistic and dissipative transport are considered. The inclusion of the electron-phonon interaction has been taken into account in the self-consistent Born approximation. In consideration of their different energy band-gap, narrow GNRs are expected to be suitable for logic applications, while wider ones could be promising candidates as channel material for radio-frequency applications.

Chirale Störungsrechnung im Sektor ungerader innerer Parität bis zur chiralen Ordnung O(q 6)

Die vorliegende Dissertation behandelt den anomalen Sektor bzw. den Sektor ungerader innerer Parität in mesonischer chiraler Störungsrechnung (mesonische ChPT) bis zur chiralen Ordnung O(q^6). Auf eine Einführung in die Quantenchromodynamik (QCD) und ihrer Verknüpfung mit der chiralen Symmetrie folgt die Betrachtung der mesonischen ChPT im Sektor gerader sowie ungerader innerer Parität bis zur Ordnung O(q^4). Der sogenannte Wess-Zumino-Witten Term, welcher den Einfluss der axialen Anomalie bezogen auf die ChPT widerspiegelt, wird studiert. Anschließend wird die allgemeinste Lagrangedichte der Ordnung O(q^6) im Sektor ungerader innerer Parität detailiert analysiert. Sie enthält in ihrer SU(3)-Formulierung 23 Niederenergiekonstanten(low-energy constant=LEC). Aus Sicht der ChPT sind diese LECs freie Parameter, die auf irgendeine Art und Weise fixiert werden müssen. Es wird herausgearbeitet, bei welchen Prozessen und in welchen Kombinationen die jeweiligen LECs auftreten. Daraufhin wird versucht so viele dieser LECs wie möglich mittels Vektormesondominanz (VMD) sowie experimenteller Daten abzuschätzen und anzupassen. Hierfür wird zuerst die Vorgehensweise einer konsistenten Rechnung im Sektor ungerader innerer Parität bis zur Ordnung O(q^6) studiert, gefolgt von der Berechnung von insgesamt vierzehn geeigneten Prozessen im Rahmen der ChPT bis zur Ordnung O(q^6). Unter Verwendung experimenteller Daten werden dreizehn der LECs angepasst, wobei gegenwärtig nicht bei allen betrachteten Prozessen experimentelle Daten zur Verfügung stehen. Die Ergebnisse werden diskutiert und Unterschiede bzw. Übereinstimmungen mit anderen Rechnungen herausgearbeitet. Zusammenfassend erhält man einen umfassenden Einblick in den Sektor ungerader innerer Parität in mesonischer ChPT bis zur Ordnung O(q^6).

Determinants of the Economic Use of Patented Inventions: An Analysis of European Patents

The purpose of this research is to provide empirical evidence on determinants of the economic use of patented inventions in order to contribute to the literature on technology and innovation management. The current work consists of three main parts, each of which constitutes a self-consistent research paper. The first paper uses a meta-analytic approach to review and synthesize the existing body of empirical research on the determinants of technology licensing. The second paper investigates the factors affecting the choice between the following alternative economic uses of patented inventions: pure internal use, pure licensing, and mixed use. Finally, the third paper explores the least studied option of the economic use of patented inventions, namely, the sale of patent rights. The data to empirically test the hypotheses come from a large-scale survey of European Patent inventors resident in 21 European countries, Japan, and US. The findings provided in this dissertation contribute to a better understanding of the economic use of patented inventions by expanding the limits of previous research in several different dimensions.

Numerical and Analytical Methods for Laser-Plasma Acceleration Physics

Theories and numerical modeling are fundamental tools for understanding, optimizing and designing present and future laser-plasma accelerators (LPAs). Laser evolution and plasma wave excitation in a LPA driven by a weakly relativistically intense, short-pulse laser propagating in a preformed parabolic plasma channel, is studied analytically in 3D including the effects of pulse steepening and energy depletion. At higher laser intensities, the process of electron self-injection in the nonlinear bubble wake regime is studied by means of fully self-consistent Particle-in-Cell simulations. Considering a non-evolving laser driver propagating with a prescribed velocity, the geometrical properties of the non-evolving bubble wake are studied. For a range of parameters of interest for laser plasma acceleration, The dependence of the threshold for self-injection in the non-evolving wake on laser intensity and wake velocity is characterized. Due to the nonlinear and complex nature of the Physics involved, computationally challenging numerical simulations are required to model laser-plasma accelerators operating at relativistic laser intensities. The numerical and computational optimizations, that combined in the codes INF&RNO and INF&RNO/quasi-static give the possibility to accurately model multi-GeV laser wakefield acceleration stages with present supercomputing architectures, are discussed. The PIC code jasmine, capable of efficiently running laser-plasma simulations on Graphics Processing Units (GPUs) clusters, is presented. GPUs deliver exceptional performance to PIC codes, but the core algorithms had to be redesigned for satisfying the constraints imposed by the intrinsic parallelism of the architecture. The simulation campaigns, run with the code jasmine for modeling the recent LPA experiments with the INFN-FLAME and CNR-ILIL laser systems, are also presented.

Molecular Charge-Transfer Cross Sections and Their Correlation with Reactant Ion Structures

Charge-transfer cross sections have been obtained by using time-of-flight techniques, and results correlated with reaction energetics and theoretical structures computed by self-consistent field-molecular orbital methods. Ion recombination energies, structures, heats of formation, reaction energy defects, and 3.0-keV charge-transfer cross sections are presented for reactions of molecular and fragment ions produced by electron bombardment ionization of CH30CH, and CH$l molecules. Relationships between experimental cross sections and reaction energetics involving different ion structures are discussed.

Doubly charged ion mass spectra of alkyl-substituted furans and pyrroles

Doubly charged ion mass spectra of alkyl-substituted furans and pyrroles were obtained using a double-focusing magnetic mass spectrometer operated at 3.2 kV accelerating voltage. Molecular ions were the dominant species found in doubly charged spectra of lower molecular weight heterocydic compounds, whereas the spectra of the higher weight homologues were typified by abundant fragment ions from extensive decomposition. Measured doubly charged ionization and appearance energies ranged from 22.8 to 47.9 eV. Ionization energies were correlated with values calculated using self-consistent field–molecular orbital techniques. A multichannel diabatic curve-crossing model was developed to investigate the fundamental organic ion reactions responsible for development of doubly charged ion mass spectra. Probabilities for Landau–Zener type transitions between reactant and product curves were determined and used in the collision model to predict charge-transfer cross-sections, which compared favorably with experimental cross-sections obtained using time-of-flight techniques.

Sensitivity of charge transfer reactions to hydrocarbon ion structures

Charge transfer reactivities of hydrocarbon ions have been measured with time-of-flight techniques, and results correlated with theoretical structures computed by self-consistent field molecular orbital methods. Recombination energies, ion structures, heats of formation, reaction energetics and relative charge transfer cross-sections are presented for molecular and fragment ions produced by electron bombardment ionization of CH4, C2H4, C2H6, C3H8 and C4H10 molecules. Even-electron bridged cations have low ion recombination energies and relatively low charge transfer cross-sections as compared with odd-electron hydrocarbon cations.

Doubly-charged gas phase cations

Unique features of doubly-charged stable organic ions are examined and the results correlated with experimental observations. Self-consistent field molecular orbital methods are used to compute structures and stabilities of CnH 2 2+ (n=2–9) ions which are prominent in electron impact ionization of hydrocarbon molecules. A simple curve crossing model is employed to rationalize charge transfer reactions of these ions.

A universal description of ultraslow glass dynamics

The dynamics of glass is of importance in materials science but its nature has not yet been fully understood. Here we report that a verification of the temperature dependencies of the primary relaxation time or viscosity in the ultraslowing/ultraviscous domain of glass-forming systems can be carried out via the analysis of the inverse of the Dyre-Olsen temperature index. The subsequent analysis of experimental data indicates the possibility of the self-consistent description of glass-forming low-molecular-weight liquids, polymers, liquid crystals, orientationally disordered crystals and Ising spin-glass-like systems, as well as the prevalence of equations associated with the 'finite temperature divergence'. All these lead to a new formula for the configurational entropy in glass-forming systems. Furthermore, a link to the dominated local symmetry for a given glass former is identified here. Results obtained show a new relationship between the glass transition and critical phenomena.

On vertical electric fields at lunar magnetic anomalies

We study the interaction between a magnetic dipole mimicking the Gerasimovich magnetic anomaly on the lunar surface and the solar wind in a self-consistent 3-D quasi-neutral hybrid simulation where ions are modeled as particles and electrons as a charge-neutralizing fluid. Especially, we consider the origin of the recently observed electric potentials at lunar magnetic anomalies. An antimoonward Hall electric field forms in our simulation resulting in a potential difference of <300V on the lunar surface, in which the value is similar to observations. Since the hybrid model assumes charge neutrality, our results suggest that the electric potentials at lunar magnetic anomalies can be formed by decoupling of ion and electron motion even without charge separation.

Numerical modeling of marine radiocarbon reservoir ages during the last deglaciation

A critical problem in radiocarbon dating is the spatial and temporal variability of marine reservoir ages (MRAs). We assessed the MRA evolution during the last deglaciation by numerical modeling, applying a self-consistent iteration scheme in which an existing radiocarbon chronology (derived by Hughen et al., Quat. Sci. Rev., 25, pp. 3216-3227, 2006) was readjusted by transient, 3-D simulations of marine and atmospheric Delta14C. To estimate the uncertainties regarding the ocean ventilation during the last deglaciation, we considered various ocean overturning scenarios which are based on different climatic background states (PD: modern climate, GS: LGM climate conditions). Minimum and maximum MRAs are included in file 'MRAminmax_21-14kaBP.nc'. Three further files include MRAs according to equilibrium simulations of the preindustrial ocean (file 'C14age_preindustrial.nc'; this is an update of our results published in 2005) and of the glacial ocean (files 'C14age_spinupLGM_GS.nc' and 'C14age_spinupLGM_PD.nc').

(Table 1) Apparent ages from 40Ar/39Ar heating steps for DSDP Hole 72-516F basalts

Submarine basalts are difficult to date accurately by the potassium-argon method. Dalrymple and Moore (1968) and Dymond (1970), for example, showed that, when the conventional K-Ar method is used, pillow lavas may contain excess 40Ar. Use of the 40Ar/39Ar step-heating method has not overcome the problem, as had been hoped, and has produced some conflicting results. Ozima and Saito (1973) concluded that the excess 40Ar is retained only in high temperature sites, but Seidemann (1978) found that it could be released at all temperatures. Furthermore, addition of potassium, from seawater, to the rock after it has solidified can result in low ages (Seidemann, 1977), the opposite effect to that of excess 40Ar. Thus, apparent ages may be either greater or less than the age of extrusion. Because of this discouraging record, the present study was approached pragmatically, to investigate whether self-consistent results can be obtained by the 40Ar/39Ar step-heating method.

Physical properties of ODP Sites 123-765 and 123-766

During Ocean Drilling Program Leg 123, two sites were drilled in the deep Indian Ocean. Physical properties were measured in soft Quaternary and Lower Cretaceous sediments to relatively fresh, glass-bearing pillow lavas and massive basalts. Porosities ranged from 89% near the seafloor to 1.6% for the dense basalts. This self-consistent set of measurements permitted some descriptive models of physical properties to be more rigorously tested than before. Predictive relationships between porosity and compressional-wave velocity have generally been based upon the Wyllie time average equation. However, this equation does not adequately describe the actual relationship between these two parameters, and many have attempted to improve it. In most cases, models were derived by testing them against a set of data representing a relatively narrow range of porosity values. Similarly, the use of the Wyllie equation has often been justified by a pseudolinear fit to the data over a narrow range of porosity values. The limitations of the Wyllie relationship have been re-emphasized here. A semi-empirical acoustic impedance equation is developed that provides a more accurate porosity-velocity transform, using realistic material parameters, than has hitherto been possible. A closer correlation can be achieved with this semi-empirical relationship than with more theoretically based equations. In addition, a satisfactory empirical equation can be used to describe the relationship between thermal conductivity and porosity. If enough is known about core sample lithologies to provide estimates of the matrix and pore water parameters, then these predictive equations enable one to describe completely the behavior of a saturated rock core in terms of compressional-wave velocity, thermal conductivity, porosity, and bulk density.

Radiative properties for warm and hot dense matter

We will present calculations of opacities for matter under LTE conditions. Opacities are needed in radiation transport codes to study processes like Inertial Confinement Fusion and plasma amplifiers in X-ray secondary sources. For the calculations we use the code BiGBART, with either a hydrogenic approximation with j-splitting or self-consistent data generated with the atomic physics code FAC. We calculate the atomic structure, oscillator strengths, radiative transition energies, including UTA computations, and photoionization cross-sections. A DCA model determines the configurations considered in the computation of the opacities. The opacities obtained with these two models are compared with experimental measurements.

A new set of relativistic screening constants for the screened hydrogenic model

AnewRelativisticScreenedHydrogenicModel has been developed to calculate atomic data needed to compute the optical and thermodynamic properties of high energy density plasmas. The model is based on anewset of universal screeningconstants, including nlj-splitting that has been obtained by fitting to a large database of ionization potentials and excitation energies. This database was built with energies compiled from the National Institute of Standards and Technology (NIST) database of experimental atomic energy levels, and energies calculated with the Flexible Atomic Code (FAC). The screeningconstants have been computed up to the 5p3/2 subshell using a Genetic Algorithm technique with an objective function designed to minimize both the relative error and the maximum error. To select the best set of screeningconstants some additional physical criteria has been applied, which are based on the reproduction of the filling order of the shells and on obtaining the best ground state configuration. A statistical error analysis has been performed to test the model, which indicated that approximately 88% of the data lie within a ±10% error interval. We validate the model by comparing the results with ionization energies, transition energies, and wave functions computed using sophisticated self-consistent codes and experimental data.