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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.
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
The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational experiment aimed not just at teaching a new generation of students the latest developments in computer simulation methods and theory, but also at bringing together researchers from the condensed matter computer simulation community, the biophysical chemistry community and the quantum dynamics community to confront the shared problem: the development of methods to treat the dynamics of quantum condensed phase systems.This volume collects the lectures delivered there. Due to the focus of the school, the contributions divide along natural lines into two broad groups: (1) the most sophisticated forms of the art of computer simulation, including biased phase space sampling schemes, methods which address the multiplicity of time scales in condensed phase problems, and static equilibrium methods for treating quantum systems; (2) the contributions on quantum dynamics, including methods for mixing quantum and classical dynamics in condensed phase simulations and methods capable of treating all degrees of freedom quantum-mechanically.
The first advanced textbook to provide a useful introduction in a brief, coherent and comprehensive way, with a focus on the fundamentals. After having read this book, students will be prepared to understand any of the many multi-authored books available in this field that discuss a particular aspect in more detail, and should also benefit from any of the textbooks in photochemistry or spectroscopy that concentrate on a particular mechanism. Based on a successful and well-proven lecture course given by one of the authors for many years, the book is clearly structured into four sections: electronic structure of organic semiconductors, charged and excited states in organic semiconductors, electronic and optical properties of organic semiconductors, and fundamentals of organic semiconductor devices.
Written in the perspective of an experimental chemist, this book puts together some fundamentals from chemistry, solid state physics and quantum chemistry, to help with understanding and predicting the electronic and optical properties of organic semiconductors, both polymers and small molecules. The text is intended to assist graduate students and researchers in the field of organic electronics to use theory to design more efficient materials for organic electronic devices such as organic solar cells, light emitting diodes and field effect transistors. After addressing some basic topics in solid state physics, a comprehensive introduction to molecular orbitals and band theory leads to a description of computational methods based on Hartree-Fock and density functional theory (DFT), for predicting geometry conformations, frontier levels and energy band structures. Topological defects and transport and optical properties are then addressed, and one of the most commonly used transparent conducting polymers, PEDOT:PSS, is described in some detail as a case study.
Carbon based pi-conjugated materials offer a broad range of applications, going from molecular electronics and single molecule devices to nanotechnology, plastic electronics and optoelectronics. The proper physical description of such materials is in between that of molecular solids and that of low-dimensional covalent semiconductors. This book is a comprehensive review of their elementary excitations processes and dynamics, which merges the two viewpoints, sometimes very different if not contrasting. In each chapter, a broad tutorial introduction provides a solid physical background to the topic, which is further discussed based on recent experimental results obtained via state-of-the-art techniques. Both the molecular, intra-chain character and the solid state, inter-molecular physics is addressed. Reports on single molecule and single polymer chain spectroscopy introduce the on-site phenomena. Several chapters are dedicated to nano-probes, steady state and transient spectroscopies. The highly ordered state, occurring in single crystals, is also discussed thoroughly. Finally, less conventional tools such as THz spectroscopy are discussed in detail. The book provides a useful introduction to the field for newcomers, and a valid reference for experienced researchers in the field.
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.
Rapid developments in technology have led to enhanced electronic systems and applications. When utilized correctly, these can have significant impacts on communication and computer systems. Transport of Information-Carriers in Semiconductors and Nanodevices is an innovative source of academic material on transport modelling in semiconductor material and nanoscale devices. Including a range of perspectives on relevant topics such as charge carriers, semiclassical transport theory, and organic semiconductors, this is an ideal publication for engineers, researchers, academics, professionals, and practitioners interested in emerging developments on transport equations that govern information carriers.
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.
The field of organic electronics has seen a steady growth over the last 15 years. At the same time, our scientific understanding of how to achieve optimum device performance has grown, and this book gives an overview of our present-day knowledge of the physics behind organic semiconductor devices. Based on the very successful first edition, the editors have invited top scientists from the US, Japan, and Europe to include the developments from recent years, covering such fundamental issues as: - growth and characterization of thin films of organic semiconductors, - charge transport and photophysical properties of the materials as well as their electronic structure at interfaces, and - analysis and modeling of devices like organic light-emitting diodes or organic lasers. The result is an overview of the field for both readers with basic knowledge and for an application-oriented audience. It thus bridges the gap between textbook knowledge largely based on crystalline molecular solids and those books focusing more on device applications.