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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.
With the technological advancement of modern society, electronic devices are getting progressively more integrated in our everyday lives. Their continuouslygrowing presence is generating numerous concerns about costs, efficiency and the environmental impact of the electronic waste. In this context, organic electronics is finding its way through the market, allowing for potentially low-cost, light, flexible, transparent and environmentally friendly electronics. Despite the numerous successes of organic electronics, the functioning of several categories of organic devices still represents a technological challenge, due to problems like low efficiencies and stabilities (degradation over time). Organic devices are composed by one or more organic materials depending on the particular application. The conformation and electronic structure of the organic molecules as well as their supramolecular arrangement in the single phase or at the interface are known to strongly a affect the mobility and/or the efficiency of the device. While there is consensus on the fundamental physics of organic devices, we still lack a detailed comprehensive theory able to fully explain experimental data. In this thesis we focus on trying to expand our knowledge of charge transport in organic materials through theoretical modelling and simulation of organic electronic devices. While the methodology developed is generally valid for any organic device, we will particularly focus on the case represented by organic photovoltaics. The morphology of the system is obtained by molecular dynamics simulations. Marcus theory is used to calculate the hopping rate of the charge carriers and subsequently study the possibility of free charge carriers production in an organic solar cell. The theory is then compared both with Kinetic Monte Carlo simulations and with experiments to identify the main pitfalls of the actual theory and ways to improve it. The Marcus rate between two molecules depends on the molecular orbital energies, the transfer integral between the two molecules and the reorganization energy. The orbital energies and the transfer integrals between two neighbouring molecules are obtained through quantum mechanical calculations in vacuum. Electrostatic effects of the environment are included through atomic charges and atomic polarizabilities, producing a correction both to the orbital energy and to the reorganization energy. We have studied several systems in the single phase (polyphenylene vinylene, C60, PC61BM) and at the interface between two organic materials (anthracene/C60, TQ1/PC71BM). We show how a combination of different methodologies can be used to obtain a realistic ab-initio model of organic devices taking into account environmental effects. This allows us to obtain qualitative agreement with experimental data of mobility in the single phase and to determine whether or not two materials are suitable to be used together in an organic solar cell.
This work examines all aspects of organic conductors, detailing recent theoretical concepts and current laboratory methods of synthesis, measurement, control and analysis. It describes advances in molecular-scale engineering, including switching and memory systems, Schottky and electroluminescent diodes, field-effect transistors, and photovoltaic devices and solar cells.
Market: Specialists, researchers, and students in solid-state physics, materials science, electronics, chemical physics, organic and physical chemistry, and molecular biophysics. This monograph focuses on the interaction processes of excitons and charge carriers with the local environment, including the polarization and localization phenomena and the formation of polaronic quasi- particles. Transport phenomena are discussed and directly correlated with interaction dynamics, which actually determine the time- and temperature-dependent transiton of charge carriers and excitons from a coherent to a diffusive mode of motion.
"The World Scientific Reference of Hybrid Materials is a set of 3 volumes, which covers the fascinating area of materials science at the intersection between purely polymeric, organic or inorganic materials. The rapidly developing research on hybrid materials is largely driven by the steadily increasing need of multifunctional materials in various branches of technology. However, much of the research is also driven by the curiosity of the researchers and the long lasting wish to merge the most beneficial properties of the various materials into one. The flexibility of polymers could, for example, be merged with the electronic conductivity of metals or the mechanical resistance of ceramics, which will be of great value for the industries. This reference covers the areas of synthesis of such hybrid materials, which take benefit from each of the consisting ingredients, and overviews some of the emerging applications based on the materials. Much of the current research is still in its infancy, but hybrid materials are already now considered to be the key enabler for important future developments, for example flexible electronics. With this perspective, this reference aims at giving the general public an overview over the topics of relevance in this field, but also attracting new researchers to this intriguing scientific area."-
The field of charge conduction in disordered materials is a rapidly evolving area owing to current and potential applications of these materials in various electronic devices This text aims to cover conduction in disordered solids from fundamental physical principles and theories, through practical material development with an emphasis on applications in all areas of electronic materials. International group of contributors Presents basic physical concepts developed in this field in recent years in a uniform manner Brings up-to-date, in a one-stop source, a key evolving area in the field of electronic materials
This book provides comprehensive, state-of-the art coverage of photorefractive organic compounds, a class of material with the ability to change their index of refraction upon illumination. The change is both dynamic and reversible. Dynamic because no external processing is required for the index modulation to be revealed, and reversible because the index change can be modified or suppressed by altering the illumination pattern. These properties make photorefractive materials very attractive candidates for many applications such as image restoration, correlation, beam conjugation, non-destructive testing, data storage, imaging through scattering media, holographic imaging and display. The field of photorefractive organic material is also closely related to organic photovoltaic and light emitting diode (OLED), which makes new discoveries in one field applicable to others.
This 3rd edition has been expanded and updated to account for recent developments, while new illustrative examples as well as an enlarged reference list have also been added. It naturally retains the successful concept of its predecessors in presenting a unified perspective on molecular charge and energy transfer processes, thus bridging the regimes of coherent and dissipative dynamics, and establishing a connection between classic rate theories and modern treatments of ultrafast phenomena. Among the new topics are: - Time-dependent density functional theory - Heterogeneous electron transfer, e.g. between molecules and metal or semiconductor surfaces - Current flows through a single molecule. While serving as an introduction for graduate students and researchers, this is equally must-have reading for theoreticians and experimentalists, as well as an aid to interpreting experimental data and accessing the original literature.
This book covers in a textbook-like fashion the basics or organic solar cells, addressing the limits of photovoltaic energy conversion and giving a well-illustrated introduction to molecular electronics with focus on the working principle and characterization of organic solar cells. Further chapters based on the author’s dissertation focus on the electrical processes in organic solar cells by presenting a detailed drift-diffusion approach to describe exciton separation and charge-carrier transport and extraction. The results, although elaborated on small-molecule solar cells and with focus on the zinc phthalocyanine: C60 material system, are of general nature. They propose and demonstrate experimental approaches for getting a deeper understanding of the dominating processes in amorphous thin-film based solar cells in general. The main focus is on the interpretation of the current-voltage characteristics (J-V curve). This very standard measurement technique for a solar cell reflects the electrical processes in the device. Comparing experimental to simulation data, the author discusses the reasons for S-Shaped J-V curves, the role of charge carrier mobilities and energy barriers at interfaces, the dominating recombination mechanisms, the charge carrier generation profile, and other efficiency-limiting processes in organic solar cells. The book concludes with an illustrative guideline on how to identify reasons for changes in the J-V curve. This book is a suitable introduction for students in engineering, physics, material science, and chemistry starting in the field of organic or hybrid thin-film photovoltaics. It is just as valuable for professionals and experimentalists who analyze solar cell devices.
A comprehensive overview of the research developments in the burgeoning field of metal-air batteries An innovation in battery science and technology is necessary to build better power sources for our modern lifestyle needs. One of the main fields being explored for the possible breakthrough is the development of metal-air batteries. Metal-Air Batteries: Fundamentals and Applications offers a systematic summary of the fundamentals of the technology and explores the most recent advances in the applications of metal-air batteries. Comprehensive in scope, the text explains the basics in electrochemical batteries and introduces various species of metal-air batteries. The author-a noted expert in the field-explores the development of metal-air batteries in the order of Li-air battery, sodium-air battery, zinc-air battery and Mg-O2 battery, with the focus on the Li-air battery. The text also addresses topics such as metallic anode, discharge products, parasitic reactions, electrocatalysts, mediator, and X-ray diffraction study in Li-air battery. Metal-Air Batteries provides a summary of future perspectives in the field of the metal-air batteries. This important resource: -Covers various species of metal-air batteries and their components as well as system designation -Contains groundbreaking content that reviews recent advances in the field of metal-air batteries -Focuses on the battery systems which have the greatest potential for renewable energy storage Written for electrochemists, physical chemists, materials scientists, professionals in the electrotechnical industry, engineers in power technology, Metal-Air Batteries offers a review of the fundamentals and the most recent developments in the area of metal-air batteries.