The (Non-)Local Density of States of Electronic Excitations in Organic Semiconductors

The (Non-)Local Density of States of Electronic Excitations in Organic Semiconductors

Author: Carl. R Poelking

Publisher: Springer

Published: 2017-10-24

Total Pages: 142

ISBN-13: 3319695991

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This book focuses on the microscopic understanding of the function of organic semiconductors. By tracing the link between their morphological structure and electronic properties across multiple scales, it represents an important advance in this direction. Organic semiconductors are materials at the interface between hard and soft matter: they combine structural variability, processibility and mechanical flexibility with the ability to efficiently transport charge and energy. This unique set of properties makes them a promising class of materials for electronic devices, including organic solar cells and light-emitting diodes. Understanding their function at the microscopic scale – the goal of this work – is a prerequisite for the rational design and optimization of the underlying materials. Based on new multiscale simulation protocols, the book studies the complex interplay between molecular architecture, supramolecular organization and electronic structure in order to reveal why some materials perform well – and why others do not. In particular, by examining the long-range effects that interrelate microscopic states and mesoscopic structure in these materials, the book provides qualitative and quantitative insights into e.g. the charge-generation process, which also serve as a basis for new optimization strategies.


Molecular Dynamics and Charge Transport in Organic Semiconductors

Molecular Dynamics and Charge Transport in Organic Semiconductors

Author:

Publisher:

Published: 2017

Total Pages: 13

ISBN-13:

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Organic photovoltaics (OPVs) are a promising carbon-neutral energy conversion technology, with recent improvements pushing power conversion efficiencies over 10%. A major factor limiting OPV performance is inefficiency of charge transport in organic semiconducting materials (OSCs). Due to strong coupling with lattice degrees of freedom, the charges form polarons, localized quasi-particles comprised of charges dressed with phonons. These polarons can be conceptualized as pseudo-atoms with a greater effective mass than a bare charge. Here we propose that due to this increased mass, polarons can be modeled with Langevin molecular dynamics (LMD), a classical approach with a computational cost much lower than most quantum mechanical methods. Here we present LMD simulations of charge transfer between a pair of fullerene molecules, which commonly serve as electron acceptors in OSCs. We find transfer rates consistent with experimental measurements of charge mobility, suggesting that this method may provide quantitative predictions of efficiency when used to simulate materials on the device scale. Our approach also offers information that is not captured in the overall transfer rate or mobility: in the simulation data, we observe exactly when and why intermolecular transfer events occur. In addition, we demonstrate that these simulations can shed light on the properties of polarons in OSCs. In conclusion, much remains to be learned about these quasi-particles, and there are no widely accepted methods for calculating properties such as effective mass and friction. Our model offers a promising approach to exploring mass and friction as well as providing insight into the details of polaron transport in OSCs.


Charge Dynamics in Organic Semiconductors

Charge Dynamics in Organic Semiconductors

Author: Pascal Kordt

Publisher: Walter de Gruyter GmbH & Co KG

Published: 2016-09-12

Total Pages: 344

ISBN-13: 3110473879

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In the field of organic semiconductors researchers and manufacturers are faced with a wide range of potential molecules. This work presents concepts for simulation-based predictions of material characteristics starting from chemical stuctures. The focus lies on charge transport – be it in microscopic models of amorphous morphologies, lattice models or large-scale device models. An extensive introductory review, which also includes experimental techniques, makes this work interesting for a broad readership. Contents: Organic Semiconductor Devices Experimental Techniques Charge Dynamics at Dierent Scales Computational Methods Energetics and Dispersive Transport Correlated Energetic Landscapes Microscopic, Stochastic and Device Simulations Parametrization of Lattice Models Drift–Diusion with Microscopic Link


Theory of Charge Transport in Carbon Electronic Materials

Theory of Charge Transport in Carbon Electronic Materials

Author: Zhigang Shuai

Publisher: Springer Science & Business Media

Published: 2012-01-05

Total Pages: 96

ISBN-13: 3642250750

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Mechanism of charge transport in organic solids has been an issue of intensive interests and debates for over 50 years, not only because of the applications in printing electronics, but also because of the great challenges in understanding the electronic processes in complex systems. With the fast developments of both electronic structure theory and the computational technology, the dream of predicting the charge mobility is now gradually becoming a reality. This volume describes recent progresses in Prof. Shuai’s group in developing computational tools to assess the intrinsic carrier mobility for organic and carbon materials at the first-principles level. According to the electron-phonon coupling strength, the charge transport mechanism is classified into three different categories, namely, the localized hopping model, the extended band model, and the polaron model. For each of them, a corresponding theoretical approach is developed and implemented into typical examples.


Handbook of Materials Modeling

Handbook of Materials Modeling

Author: Sidney Yip

Publisher: Springer Science & Business Media

Published: 2007-11-17

Total Pages: 2903

ISBN-13: 1402032862

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The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.


Energy and Charge Transfer in Organic Semiconductors

Energy and Charge Transfer in Organic Semiconductors

Author: Kohzoh Masuda

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 187

ISBN-13: 1468421093

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Great progress has been made in the field of ordinary semiconductor physics and associated technologies. For the time being, if we could use new materials such as organic semiconductors progress in electronics could be accelerated. Characteristics of organic semiconductors that are superior to others are: i) high photo-conductivity under irradiation along with low leakage current in the dark, ii) high sensitivity of the conductivity to various gases and to pressure. iii) possibility of using them in the amorphous state, iv) possibility of making devices of extremely small size, v) large variety of the materials, which makes suitable choice of material component easy. A possible future development is a highly conductive material which could be used for electric power transmission - and which might help solve some of the problems posed by transmission losses. The U.S.-Japan Seminar on Energy and Charge Transfer in Organic Semiconductors was held in Osaka Japan, 6-9 August, 1973. Completed results were summarized and the direction for the future was discussed. Information was exchanged quite freely and actively in a pleasant atmosphere. Many of the papers presented at the seminar are published here but unfortunately a few could not be included. It would give us great pleasure if this seminar could be one step in the further development of the research in this field.


Analysis of Charge Transport

Analysis of Charge Transport

Author: Joseph W. Jerome

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 177

ISBN-13: 3642799876

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This book addresses the mathematical aspects of semiconductor modeling, with particular attention focused on the drift-diffusion model. The aim is to provide a rigorous basis for those models which are actually employed in practice, and to analyze the approximation properties of discretization procedures. The book is intended for applied and computational mathematicians, and for mathematically literate engineers, who wish to gain an understanding of the mathematical framework that is pertinent to device modeling. The latter audience will welcome the introduction of hydrodynamic and energy transport models in Chap. 3. Solutions of the nonlinear steady-state systems are analyzed as the fixed points of a mapping T, or better, a family of such mappings, distinguished by system decoupling. Significant attention is paid to questions related to the mathematical properties of this mapping, termed the Gummel map. Compu tational aspects of this fixed point mapping for analysis of discretizations are discussed as well. We present a novel nonlinear approximation theory, termed the Kras nosel'skii operator calculus, which we develop in Chap. 6 as an appropriate extension of the Babuska-Aziz inf-sup linear saddle point theory. It is shown in Chap. 5 how this applies to the semiconductor model. We also present in Chap. 4 a thorough study of various realizations of the Gummel map, which includes non-uniformly elliptic systems and variational inequalities. In Chap.


Modelling of Interface Carrier Transport for Device Simulation

Modelling of Interface Carrier Transport for Device Simulation

Author: Dietmar Schroeder

Publisher: Springer Science & Business Media

Published: 2013-03-09

Total Pages: 234

ISBN-13: 3709166446

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This book contains a comprehensive review of the physics, modelling and simulation of electron transport at interfaces in semiconductor devices. It combines a review of existing interface charge transport models with original developments, and introduces a unified representation of charge transport at semiconductor interfaces.


Quantitative Modeling of Charge Transport in Organic Semiconductor Devices

Quantitative Modeling of Charge Transport in Organic Semiconductor Devices

Author: Javier Dacuña Santos

Publisher:

Published: 2013

Total Pages:

ISBN-13:

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Organic semiconductors have attracted significant interest in recent years for applications in low-cost and large area electronics; for example, flexible displays and solid state lighting, photovoltaics, biosensors, disposable electronics, and low cost RFID tags. Their unique properties make them compatible with high throughput roll-to-roll printing and low temperature deposition, thus allowing the utilization of inexpensive and flexible substrates. Although some commercial applications, such as organic light emitting diode displays, already exist; organic semiconductors still need further development. The success of organic semiconductors in commercial applications requires a deeper understanding of the factors limiting or degrading their performance. In particular those creating defects that lead to reduction of mobility or creation of electronic traps. Identifying those traps and linking them to their physical origin is therefore an important step forward in the evolution of organic semiconductors. Modeling electrical characteristics is an interesting technique that can be used to understand how processing parameters or other environmental factors affect material and device performance. However, attention must be paid to assess that the model fully describes measured devices in order to obtain reliable parameters estimations. In this thesis a series of models are described that allow to estimate semiconductor properties, such as mobility and trap density, from electrical measurements of thin film transistors and unipolar diodes. First, the analysis of transfer curves from polymeric transistors is used to understand the effect that regioregularity defects, degree of crystallinity, and angular distribution of crystallites have on the electrical properties of the material. Results indicate that none of them play a significant role on the total concentration of trap states. The model is then extended to study the electrical properties in unipolar diodes, in which current is space-charge limited. This particular geometry requires the model to account for diffusion current, asymmetries in the contacts, and non-homogeneities in the semiconductor; three factors that are typically ignored in the literature. A thorough error analysis allows us to estimate the energy range where the trap distribution can be estimated reliably. Finally, defects are induced in a rubrene single-crystals by means of ultra-violet ozone exposure and X-ray irradiation. The models developed in this work are used to determine how different the energetic and spatial signatures of the induced traps are. Oxygen-related states centered around 0.35 eV and spatially located near the surface of the crystal, are generated after ultra-violet ozone exposure. In addition the mobility in the same region is severely affected. X-ray irradiation, in contrast, generates a much broader distribution of traps, with no preferred energy. Surprisingly, the spatial distribution indicates that, even though X-ray are supposed to be absorbed uniformly through the crystal, the induced defects have a higher concentration near the top and bottom surfaces of the crystal.