### Browsing by Author "Koprucki, Thomas"

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- Item3D electrothermal simulations of organic LEDs showing negative differential resistance(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2017) Liero, Matthias; Fuhrmann, Jürgen; Glitzky, Annegret; Koprucki, Thomas; Fischer, Axel; Reineke, SebastianOrganic semiconductor devices show a pronounced interplay between temperature-activated conductivity and self-heating which in particular causes inhomogeneities in the brightness of large-area OLEDs at high power. We consider a 3D thermistor model based on partial differential equations for the electrothermal behavior of organic devices and introduce an extension to multiple layers with nonlinear conductivity laws, which also take the diode-like behavior in recombination zones into account. We present a numerical simulation study for a red OLED using a finite-volume approximation of this model. The appearance of S-shaped current-voltage characteristics with regions of negative differential resistance in a measured device can be quantitatively reproduced. Furthermore, this simulation study reveals a propagation of spatial zones of negative differential resistance in the electron and hole transport layers toward the contact.
- ItemBeyond just ``flattening the curve'': Optimal control of epidemics with purely non-pharmaceutical interventions(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2020) Kantner, Markus; Koprucki, ThomasWhen effective medical treatment and vaccination are not available, non-pharmaceutical interventions such as social distancing, home quarantine and far-reaching shutdown of public life are the only available strategies to prevent the spread of epidemics. Based on an extended SEIR (susceptible-exposed-infectious-recovered) model and continuous-time optimal control theory, we compute the optimal non-pharmaceutical intervention strategy for the case that a vaccine is never found and complete containment (eradication of the epidemic) is impossible. In this case, the optimal control must meet competing requirements: First, the minimization of disease-related deaths, and, second, the establishment of a sufficient degree of natural immunity at the end of the measures, in order to exclude a second wave. Moreover, the socio-economic costs of the intervention shall be kept at a minimum. The numerically computed optimal control strategy is a single-intervention scenario that goes beyond heuristically motivated interventions and simple "flattening of the curve". Careful analysis of the computed control strategy reveals, however, that the obtained solution is in fact a tightrope walk close to the stability boundary of the system, where socio-economic costs and the risk of a new outbreak must be constantly balanced against one another. The model system is calibrated to reproduce the initial exponential growth phase of the COVID-19 pandemic in Germany.
- ItemBeyond just “flattening the curve”: Optimal control of epidemics with purely non-pharmaceutical interventions(Berlin ; Heidelberg : Springer, 2020) Kantner, Markus; Koprucki, ThomasWhen effective medical treatment and vaccination are not available, non-pharmaceutical interventions such as social distancing, home quarantine and far-reaching shutdown of public life are the only available strategies to prevent the spread of epidemics. Based on an extended SEIR (susceptible-exposed-infectious-recovered) model and continuous-time optimal control theory, we compute the optimal non-pharmaceutical intervention strategy for the case that a vaccine is never found and complete containment (eradication of the epidemic) is impossible. In this case, the optimal control must meet competing requirements: First, the minimization of disease-related deaths, and, second, the establishment of a sufficient degree of natural immunity at the end of the measures, in order to exclude a second wave. Moreover, the socio-economic costs of the intervention shall be kept at a minimum. The numerically computed optimal control strategy is a single-intervention scenario that goes beyond heuristically motivated interventions and simple “flattening of the curve”. Careful analysis of the computed control strategy reveals, however, that the obtained solution is in fact a tightrope walk close to the stability boundary of the system, where socio-economic costs and the risk of a new outbreak must be constantly balanced against one another. The model system is calibrated to reproduce the initial exponential growth phase of the COVID-19 pandemic in Germany. © 2020, The Author(s).
- ItemComparison of thermodynamically consistent charge carrier flux discretizations for Fermi-Dirac and Gauss-Fermi statistics(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2017) Farrell, Patricio; Patriarca, Matteo; Fuhrmann, Jürgen; Koprucki, ThomasWe compare three thermodynamically consistent ScharfetterGummel schemes for different distribution functions for the carrier densities, including the FermiDirac integral of order 1/2 and the GaussFermi integral. The most accurate (but unfortunately also most costly) generalized ScharfetterGummel scheme requires the solution of an integral equation. We propose a new method to solve this integral equation numerically based on Gauss quadrature and Newtons method. We discuss the quality of this approximation and plot the resulting currents for FermiDirac and GaussFermi statistics. Finally, by comparing two modified (diffusion-enhanced and inverse activity based) ScharfetterGummel schemes with the more accurate generalized scheme, we show that the diffusion-enhanced ansatz leads to considerably lower flux errors, confirming previous results (J. Comp. Phys. 346:497-513, 2017).
- ItemComputational and analytical comparison of flux discretizations for the semiconductor device equations beyond Boltzmann statistics(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2016) Farrell, Patricio; Koprucki, Thomas; Fuhrmann, JürgenFor a Voronoi finite volume discretization of the van Roosbroeck system with general charge carrier statistics we compare three thermodynamically consistent numerical fluxes known in the literature. We discuss an extension of the Scharfetter-Gummel scheme to non-Boltzmann (e.g. Fermi-Dirac) statistics. It is based on the analytical solution of a two-point boundary value problem obtained by projecting the continuous differential equation onto the interval between neighboring collocation points. Hence, it serves as a reference flux. The exact solution of the boundary value problem can be approximated by computationally cheaper fluxes which modify certain physical quantities. One alternative scheme averages the nonlinear diffusion (caused by the non-Boltzmann nature of the problem), another one modifies the effective density of states. To study the differences between these three schemes, we analyze the Taylor expansions, derive an error estimate, visualize the flux error and show how the schemes perform for a carefully designed p-i-n benchmark simulation. We present strong evidence that the flux discretization based on averaging the nonlinear diffusion has an edge over the scheme based on modifying the effective density of states.
- ItemConvergence of a finite volume scheme to the eigenvalues of a Schrödinger operator(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2007) Koprucki, Thomas; Eymard, Robert; Fuhrmann, JürgenWe consider the approximation of a Schrödinger eigenvalue problem arising from the modeling of semiconductor nanostructures by a finite volume method in a bounded domain $OmegasubsetR^d$. In order to prove its convergence, a framework for finite dimensional approximations to inner products in the Sobolev space $H^1_0(Omega)$ is introduced which allows to apply well known results from spectral approximation theory. This approach is used to obtain convergence results for a classical finite volume scheme for isotropic problems based on two point fluxes, and for a finite volume scheme for anisotropic problems based on the consistent reconstruction of nodal fluxes. In both cases, for two- and three-dimensional domains we are able to prove first order convergence of the eigenvalues if the corresponding eigenfunctions belong to $H^2(Omega)$. The construction of admissible meshes for finite volume schemes using the Delaunay-Voronoï method is discussed. As numerical examples, a number of one-, two- and three-dimensional problems relevant to the modeling of semiconductor nanostructures is presented. In order to obtain analytical eigenvalues for these problems, a matching approach is used. To these eigenvalues, and to recently published highly accurate eigenvalues for the Laplacian in the L-shape domain, the results of the implemented numerical method are compared. In general, for piecewise $H^2$ regular eigenfunctions, second order convergence is observed experimentally.
- ItemCorrection to: Numerical simulation of TEM images for In(Ga)As/GaAs quantum dots with various shapes(Dordrecht [u.a.] : Springer Science + Business Media B.V, 2021) Maltsi, Anieza; Niermann, Tore; Streckenbach, Timo; Tabelow, Karsten; Koprucki, ThomasCorrection to: Optical and Quantum Electronics (2020) 52:257 https://doi.org/10.1007/s11082-020-02356-y
- ItemDiscretization scheme for drift-diffusion equations with a generalized Einstein relation(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2012) Koprucki, Thomas; Gärtner, KlausInspired by organic semiconductor models based on hopping transport introducing Gauss-Fermi integrals a nonlinear generalization of the classical Scharfetter-Gummel scheme is derived for the distribution function F(n)=1/(exp(-n)+y). This function provides an approximation of the Fermi-Dirac integrals of different order and restricted argument ranges. The scheme requires the solution of a nonlinear equation per edge and continuity equation to calculate the edge currents. In the current formula the density-dependent diffusion enhancement factor, resulting from the generalized Einstein relation, shows up as a weighting factor. Additionally the current modifies the argument of the Bernoulli functions
- ItemEfficient coupling of electro-optical and heat-transport models for broad-area semiconductor lasers(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2018) Radziunas, Mindaugas; Fuhrmann, Jürgen; Zeghuzi, Anissa; Wünsche, Hans-Jürgen; Koprucki, Thomas; Brée, Carsten; Wenzel, Hans; Bandelow, UweIn this work, we discuss the modeling of edge-emitting high-power broad-area semiconductor lasers. We demonstrate an efficient iterative coupling of a slow heat transport (HT) model defined on multiple vertical-lateral laser cross-sections with a fast dynamic electro-optical (EO) model determined on the longitudinal-lateral domain that is a projection of the device to the active region of the laser. Whereas the HT-solver calculates temperature and thermally-induced refractive index changes, the EO-solver exploits these distributions and provides time-averaged field intensities, quasi-Fermi potentials, and carrier densities. All these time-averaged distributions are used repetitively by the HT-solver for the generation of the heat sources entering the HT problem solved in the next iteration step.
- ItemEfficient coupling of inhomogeneous current spreading and dynamic electro-optical models for broad-area edge-emitting semiconductor devices(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2017) Radziunas, Mindaugas; Zeghuzi, Anissa; Fuhrmann, Jürgen; Koprucki, Thomas; Wünsche, Hans-Jürgen; Wenzel, Hans; Bandelow, UweWe extend a 2 (space) + 1 (time)-dimensional traveling wave model for broad-area edgeemitting semiconductor lasers by a model for inhomogeneous current spreading from the contact to the active zone of the laser. To speedup the performance of the device simulations, we suggest and discuss several approximations of the inhomogeneous current density in the active zone.
- ItemEfficient Current Injection Into Single Quantum Dots Through Oxide-Confined p-n-Diodes(New York, NY : IEEE, 2016) Kantner, Markus; Bandelow, Uwe; Koprucki, Thomas; Schulze, Jan-Hindrik; Strittmatter, Andre; Wunsche, Hans-JurgenCurrent injection into single quantum dots embedded in vertical p-n-diodes featuring oxide apertures is analyzed in the low-injection regime suitable for single-photon emitters. The experimental and theoretical evidence is found for a rapid lateral spreading of the carriers after passing the oxide aperture in the conventional p-i-n-design. By an alternative design employing p-doping up to the oxide aperture, the current spreading can be suppressed resulting in an enhanced current confinement and increased injection efficiencies, both, in the continuous wave and under pulsed excitation.
- ItemElectronic states in semiconductor nanostructures and upscaling to semi-classical models(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2006) Koprucki, Thomas; Kaiser, Hans-Christoph; Fuhrmann, JürgenIn semiconductor devices one basically distinguishes three spatial scales: The atomistic scale of the bulk semiconductor materials (sub-Angstroem), the scale of the interaction zone at the interface between two semiconductor materials together with the scale of the resulting size quantization (nanometer) and the scale of the device itself (micrometer). The paper focuses on the two scale transitions inherent in the hierarchy of scales in the device. We start with the description of the band structure of the bulk material by kp Hamiltonians on the atomistic scale. We describe how the envelope function approximation allows to construct kp Schroedinger operators describing the electronic states at the nanoscale which are closely related to the kp Hamiltonians. Special emphasis is placed on the possible existence of spurious modes in the kp Schroedinger model on the nanoscale which are inherited from anomalous band bending on the atomistic scale. We review results of the mathematical analysis of these multi-band kp Schroedinger operators. Besides of the confirmation of the main facts about the band structure usually taken for granted ...
- ItemFeel the heat: Nonlinear electrothermal feedback in organic LEDs(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2013) Fischer, Axel; Koprucki, Thomas; Gärtner, Klaus; Tietze, Max L.; Brückner, Jacqueline; Lüssem, Björn; Leo, Karl; Glitzky, Annegret; Scholz, ReinhardFor lighting applications, Organic light-emitting diodes (OLED) need much higher brightness than for displays, leading to self-heating. Due to the temperature-activated transport in organic semiconductors, this can result in brightness inhomogeneities and catastrophic failure. Here, we show that due to the strong electrothermal feedback of OLEDs, the common spatial current and voltage distribution is completely changed, requiring advanced device modeling and operation concepts. Our study clearly demonstrates the effect of negative differential resistance (NDR) in OLEDs induced by self-heating. As a consequence, for increasing voltage, regions with declining voltages are propagating through the device, and even more interestingly, a part of these regions show even decreasing currents, leading to strong local variation in luminance. The expected breakthrough of OLED lighting technology will require an improved price performance ratio, and the realization of modules with very high brightness but untainted appearance is considered to be an essential step into this direction. Thus, a deeper understanding of the control of electrothermal feedback will help to make OLEDs in lighting more competitive.
- ItemFrom atomistic tight-binding theory to macroscale drift–diffusion: Multiscale modeling and numerical simulation of uni-polar charge transport in (In,Ga)N devices with random fluctuations(Melville, NY : American Inst. of Physics, 2021) O’Donovan, Michael; Chaudhuri, Debapriya; Streckenbach, Timo; Farrell, Patricio; Schulz, Stefan; Koprucki, ThomasRandom alloy fluctuations significantly affect the electronic, optical, and transport properties of (In,Ga)N-based optoelectronic devices. Transport calculations accounting for alloy fluctuations currently use a combination of modified continuum-based models, which neglect to a large extent atomistic effects. In this work, we present a model that bridges the gap between atomistic theory and macroscopic transport models. To do so, we combine atomistic tight-binding theory and continuum-based drift–diffusion solvers, where quantum corrections are included via the localization landscape method. We outline the ingredients of this framework in detail and present first results for uni-polar electron transport in single and multi- (In,Ga)N quantum well systems. Overall, our results reveal that both random alloy fluctuations and quantum corrections significantly affect the current–voltage characteristics of uni-polar electron transport in such devices. However, our investigations indicate that the importance of quantum corrections and random alloy fluctuations can be different for single and multi-quantum well systems.
- ItemHighly accurate quadrature-based Scharfetter-Gummel schemes for charge transport in degenerate semiconductors(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2018) Patriarca, Matteo; Farrell, Patricio; Fuhrmann, Jürgen; Koprucki, ThomasWe introduce a family of two point flux expressions for charge carrier transport described by drift-diffusion problems in degenerate semiconductors with non-Boltzmann statistics which can be used in Voronoi finite volume discretizations. In the case of Boltzmann statistics, Scharfetter and Gummel derived such fluxes by solving a linear two point boundary value problem yielding a closed form expression for the flux. Instead, a generalization of this approach to the nonlinear case yields a flux value given implicitly as the solution of a nonlinear integral equation. We examine the solution of this integral equation numerically via quadrature rules to approximate the integral as well as Newtons method to solve the resulting approximate integral equation. This approach results into a family of quadrature-based Scharfetter-Gummel flux approximations. We focus on four quadrature rules and compare the resulting schemes with respect to execution time and accuracy. A convergence study reveals that the solution of the approximate integral equation converges exponentially in terms of the number of quadrature points. With very few integration nodes they are already more accurate than a state-of-the-art reference flux, especially in the challenging physical scenario of high nonlinear diffusion. Finally, we show that thermodynamic consistency is practically guaranteed.
- ItemHybrid quantum-classical modeling of quantum dot devices(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2017) Kantner, Markus; Mittnenzweig, Markus; Koprucki, ThomasThe design of electrically driven quantum dot devices for quantum optical applications asks for modeling approaches combining classical device physics with quantum mechanics. We connect the well-established fields of semi-classical semiconductor transport theory and the theory of open quantum systems to meet this requirement. By coupling the van Roosbroeck system with a quantum master equation in Lindblad form, we obtain a new hybrid quantum-classical modeling approach, which enables a comprehensive description of quantum dot devices on multiple scales: It allows the calculation of quantum optical figures of merit and the spatially resolved simulation of the current flow in realistic semiconductor device geometries in a unified way. We construct the interface between both theories in such a way, that the resulting hybrid system obeys the fundamental axioms of (non-)equilibrium thermodynamics. We show that our approach guarantees the conservation of charge, consistency with the thermodynamic equilibrium and the second law of thermodynamics. The feasibility of the approach is demonstrated by numerical simulations of an electrically driven single-photon source based on a single quantum dot in the stationary and transient operation regime.
- ItemInfluence of the carrier reservoir dimensionality on electron-electron scattering in quantum dot materials(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2013) Wilms, Alexander; Mathé, Peter; Schulze, Franz; Koprucki, Thomas; Knorr, Andreas; Bandelow, UweWe calculated Coulomb scattering rates from quantum dots (QDs) coupled to a 2D carrier reservoir and QDs coupled to a 3D reservoir. For this purpose, we used a microscopic theory in the limit of Born-Markov approximation, in which the numerical evaluation of high dimensional integrals is done via a quasi-Monte Carlo method. Via a comparison of the so determined scattering rates, we investigated the question whether scattering from 2D is generally more efficient than scattering from 3D. In agreement with experimental findings, we did not observe a significant reduction of the scattering efficiency of a QD directly coupled to a 3D reservoir. In turn, we found that 3D scattering benefits from it’s additional degree of freedom in the momentum space
- ItemMake the most of your visual simulation data(Zenodo, 2017) Drees, Bastian; Koprucki, ThomasThere still exists no common standard on how to publish and cite visualisations of simulation data. We introduce the TIB AV-Portal as a sustainable infrastructure for audio-visual data using a combination of digital object identifiers (DOI) and media fragment identifiers (MFID) to cite these data in accordance with scientific standards. The benefits and opportunities of enhancing publications with visual data are illustrated by showing a use case from opto-electronics.
- ItemMathematical models as research data via flexiformal theory graphs(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2017) Kohlhase, Michael; Koprucki, Thomas; Müller, Dennis; Tabelow, KarstenMathematical modeling and simulation (MMS) has now been established as an essential part of the scientific work in many disciplines. It is common to categorize the involved numerical data and to some extent the corresponding scientific software as research data. But both have their origin in mathematical models, therefore any holistic approach to research data in MMS should cover all three aspects: data, software, and models. While the problems of classifying, archiving and making accessible are largely solved for data and first frameworks and systems are emerging for software, the question of how to deal with mathematical models is completely open. In this paper we propose a solution to cover all aspects of mathematical models: the underlying mathematical knowledge, the equations, boundary conditions, numeric approximations, and documents in a flexiformal framework, which has enough structure to support the various uses of models in scientific and technology workflows. Concretely we propose to use the OMDoc/MMT framework to formalize mathematical models and show the adequacy of this approach by modeling a simple, but non-trivial model: van Roosbroecks drift-diffusion model for one-dimensional devices. This formalization and future extensions allows us to support the modeler by e.g. flexibly composing models, visualizing Model Pathway Diagrams, and annotating model equations in documents as induced from the formalized documents by flattening. This directly solves some of the problems in treating MMS as research data and opens the way towards more MKM services for models.
- ItemMathematical models: A research data category?(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2016) Koprucki, Thomas; Tabelow, KarstenMathematical modeling and simulation (MMS) has now been established as an essential part of the scientific work in many disciplines and application areas. It is common to categorize the involved numerical data and to some extend the corresponding scientific software as research data. Both have their origin in mathematical models. In this contribution we propose a holistic approach to research data in MMS by including the mathematical models and discuss the initial requirements for a conceptual data model for this field.