Self-consistent model of unipolar transport in organic semiconductor diodes: accounting for a realistic density-of-states distribution

A self-consistent, mean-field model of charge-carrier injection and unipolar transport in an organic semiconductor diode is developed utilizing the effective transport energy concept and taking into account a realistic density-of-states distribution as well as the presence of trap states in an organic material. The consequences resulting from the model are discussed exemplarily on the basis of an indium tin oxide/organic semiconductor/metallic conductor structure. A comparison of the theory to experimental data of a unipolar indium tin oxide/poly-3-hexyl-thiophene/Al device is presented.Comment: 6 pages, 2 figures; to be published in Journal of Applied Physic

Self consistent theory of unipolar charge-carrier injection in metal/insulator/metal systems

A consistent device model to describe current-voltage characteristics of metal/insulator/metal systems is developed. In this model the insulator and the metal electrodes are described within the same theoretical framework by using density of states distributions. This approach leads to differential equations for the electric field which have to be solved in a self consistent manner by considering the continuity of the electric displacement and the electrochemical potential in the complete system. The model is capable of describing the current-voltage characteristics of the metal/insulator/metal system in forward and reverse bias for arbitrary values of the metal/ insulator injection barriers. In the case of high injection barriers, approximations are provided offering a tool for comparison with experiments. Numerical calculations are performed exemplary using a simplified model of an organic semiconductor.Comment: 21 pages, 8 figure

Machine Learning Frontier Orbital Energies of Nanodiamonds

Nanodiamonds have a wide range of applications including catalysis, sensing, tribology, and biomedicine. To leverage nanodiamond design via machine learning, we introduce the new data set ND5k, consisting of 5089 diamondoid and nanodiamond structures and their frontier orbital energies. ND5k structures are optimized via tight binding density functional theory DFTB and their frontier orbital energies are computed using density functional theory DFT with the PBE0 hybrid functional. From this data set we derive a qualitative design suggestion for nanodiamonds in photocatalysis. We also compare recent machine learning models for predicting frontier orbital energies for similar structures as they have been trained on interpolation on ND5k , and we test their abilities to extrapolate predictions to larger structures. For both the interpolation and extrapolation task, we find the best performance using the equivariant message passing neural network PaiNN. The second best results are achieved with a message passing neural network using a tailored set of atomic descriptors proposed her

Self-consistent analytical solution of a problem of charge-carrier injection at a conductor/insulator interface

We present a closed description of the charge carrier injection process from a conductor into an insulator. Common injection models are based on single electron descriptions, being problematic especially once the amount of charge-carriers injected is large. Accordingly, we developed a model, which incorporates space charge effects in the description of the injection process. The challenge of this task is the problem of self-consistency. The amount of charge-carriers injected per unit time strongly depends on the energy barrier emerging at the contact, while at the same time the electrostatic potential generated by the injected charge- carriers modifies the height of this injection barrier itself. In our model, self-consistency is obtained by assuming continuity of the electric displacement and the electrochemical potential all over the conductor/insulator system. The conductor and the insulator are properly taken into account by means of their respective density of state distributions. The electric field distributions are obtained in a closed analytical form and the resulting current-voltage characteristics show that the theory embraces injection-limited as well as bulk-limited charge-carrier transport. Analytical approximations of these limits are given, revealing physical mechanisms responsible for the particular current-voltage behavior. In addition, the model exhibits the crossover between the two limiting cases and determines the validity of respective approximations. The consequences resulting from our exactly solvable model are discussed on the basis of a simplified indium tin oxide/organic semiconductor system.Comment: 23 pages, 6 figures, accepted to Phys.Rev.

Systematic event generator tuning for the LHC

In this article we describe Professor, a new program for tuning model parameters of Monte Carlo event generators to experimental data by parameterising the per-bin generator response to parameter variations and numerically optimising the parameterised behaviour. Simulated experimental analysis data is obtained using the Rivet analysis toolkit. This paper presents the Professor procedure and implementation, illustrated with the application of the method to tunes of the Pythia 6 event generator to data from the LEP/SLD and Tevatron experiments. These tunes are substantial improvements on existing standard choices, and are recommended as base tunes for LHC experiments, to be themselves systematically improved upon when early LHC data is available.Comment: 28 pages. Submitted to European Physical Journal C. Program sources and extra information are available from http://projects.hepforge.org/professor

Properties of Foreshocks and Aftershocks of the Non-Conservative SOC Olami-Feder-Christensen Model: Triggered or Critical Earthquakes?

Following Hergarten and Neugebauer [2002] who discovered aftershock and foreshock sequences in the Olami-Feder-Christensen (OFC) discrete block-spring earthquake model, we investigate to what degree the simple toppling mechanism of this model is sufficient to account for the properties of earthquake clustering in time and space. Our main finding is that synthetic catalogs generated by the OFC model share practically all properties of real seismicity at a qualitative level, with however significant quantitative differences. We find that OFC catalogs can be in large part described by the concept of triggered seismicity but the properties of foreshocks depend on the mainshock magnitude, in qualitative agreement with the critical earthquake model and in disagreement with simple models of triggered seismicity such as the Epidemic Type Aftershock Sequence (ETAS) model [Ogata, 1988]. Many other features of OFC catalogs can be reproduced with the ETAS model with a weaker clustering than real seismicity, i.e. for a very small average number of triggered earthquakes of first generation per mother-earthquake.Comment: revtex, 19 pages, 8 eps figure

Characterization of low temperature metallic magnetic calorimeters having gold absorbers with implanted 163^{163}Ho ions

For the first time we have investigated the behavior of fully micro-fabricated low temperature metallic magnetic calorimeters (MMCs) after undergoing an ion-implantation process. This experiment had the aim to show the possibility to perform a high precision calorimetric measurement of the energy spectrum following the electron capture of $^{163}$Ho using MMCs having the radioactive $^{163}$Ho ions implanted in the absorber. The implantation of $^{163}$Ho ions was performed at ISOLDE-CERN. The performance of a detector that underwent an ion-implantation process is compared to the one of a detector without implanted ions. The results show that the implantation dose of ions used in this experiment does not compromise the properties of the detector. In addition an optimized detector design for future $^{163}$Ho experiments is presented

THE TOOLS AND MONTE CARLO WORKING GROUP Summary Report from the Les Houches 2009 Workshop on TeV Colliders

This is the summary and introduction to the proceedings contributions for the Les Houches 2009 "Tools and Monte Carlo" working group.Comment: 144 Pages. Workshop site http://wwwlapp.in2p3.fr/conferences/LesHouches/Houches2009/ . Conveners were Butterworth, Maltoni, Moortgat, Richardson, Schumann and Skand

Protein crystals in adenovirus type 5-infected cells: requirements for intranuclear crystallogenesis, structural and functional analysis

Intranuclear crystalline inclusions have been observed in the nucleus of epithelial cells infected with Adenovirus serotype 5 (Ad5) at late steps of the virus life cycle. Using immuno-electron microscopy and confocal microscopy of cells infected with various Ad5 recombinants modified in their penton base or fiber domains, we found that these inclusions represented crystals of penton capsomers, the heteromeric capsid protein formed of penton base and fiber subunits. The occurrence of protein crystals within the nucleus of infected cells required the integrity of the fiber knob and part of the shaft domain. In the knob domain, the region overlapping residues 489–492 in the FG loop was found to be essential for crystal formation. In the shaft, a large deletion of repeats 4 to 16 had no detrimental effect on crystal inclusions, whereas deletion of repeats 8 to 21 abolished crystal formation without altering the level of fiber protein expression. This suggested a crucial role of the five penultimate repeats in the crystallisation process. Chimeric pentons made of Ad5 penton base and fiber domains from different serotypes were analyzed with respect to crystal formation. No crystal was found when fiber consisted of shaft (S) from Ad5 and knob (K) from Ad3 (heterotypic S5-K3 fiber), but occurred with homotypic S3K3 fiber. However, less regular crystals were observed with homotypic S35-K35 fiber. TB5, a monoclonal antibody directed against the Ad5 fiber knob was found by immunofluorescence microscopy to react with high efficiency with the intranuclear protein crystals in situ. Data obtained with Ad fiber mutants indicated that the absence of crystalline inclusions correlated with a lower infectivity and/or lower yields of virus progeny, suggesting that the protein crystals might be involved in virion assembly. Thus, we propose that TB5 staining of Ad-infected 293 cells can be used as a prognostic assay for the viability and productivity of fiber-modified Ad5 vectors

MOA-2009-BLG-387Lb: A massive planet orbiting an M dwarf

We report the discovery of a planet with a high planet-to-star mass ratio in the microlensing event MOA-2009-BLG-387, which exhibited pronounced deviations over a 12-day interval, one of the longest for any planetary event. The host is an M dwarf, with a mass in the range 0.07 M_sun < M_host < 0.49M_sun at 90% confidence. The planet-star mass ratio q = 0.0132 +- 0.003 has been measured extremely well, so at the best-estimated host mass, the planet mass is m_p = 2.6 Jupiter masses for the median host mass, M = 0.19 M_sun. The host mass is determined from two "higher order" microlensing parameters. One of these, the angular Einstein radius \theta_E = 0.31 +- 0.03 mas, is very well measured, but the other (the microlens parallax \pi_E, which is due to the Earth's orbital motion) is highly degenate with the orbital motion of the planet. We statistically resolve the degeneracy between Earth and planet orbital effects by imposing priors from a Galactic model that specifies the positions and velocities of lenses and sources and a Kepler model of orbits. The 90% confidence intervals for the distance, semi-major axis, and period of the planet are 3.5 kpc < D_L < 7.9 kpc, 1.1 AU < a < 2.7AU, and 3.8 yr < P < 7.6 yr, respectively.Comment: 20 pages including 8 figures. A&A 529 102 (2011