Download or read book Optical and Transport Properties of Organic Molecules written by David Alan Strubbe and published by . This book was released on 2012 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt: Organic molecules are versatile and tunable building blocks for technology, in nanoscale and bulk devices. In this dissertation, I will consider some important applications for organic molecules involving optical and transport properties, and develop methods and software appropriate for theoretical calculations of these properties. Specifically, we will consider second-harmonic generation, a nonlinear optical process; photoisomerization, in which absorption of light leads to mechanical motion; charge transport in junctions formed of single molecules; and optical excitations in pentacene, an organic semiconductor with applications in photovoltaics, optoelectronics, and flexible electronics. In the Introduction (Chapter 1), I will give an overview of some phenomenology about organic molecules and these application areas, and discuss the basics of the theoretical methodology I will use: density-functional theory (DFT), time-dependent density-functional theory (TDDFT), and many-body perturbation theory based on the GW approximation. In the subsequent chapters, I will further discuss, develop, and apply this methodology. 2. I will give a pedagogical derivation of the methods for calculating response properties in TDDFT, with particular focus on the Sternheimer equation, as will be used in subsequent chapters. I will review the many different response properties that can be calculated (dynamic and static) and the appropriate perturbations used to calculate them. 3. Standard techniques for calculating response use either integer occupations (as appropriate for a system with an energy gap) or fractional occupations due to a smearing function, used to improve convergence for metallic systems. I will present a generalization which can be used to compute response for a system with arbitrary fractional occupations. 4. Chloroform (CHCl3) is a small molecule commonly used as a solvent in measurements of nonlinear optics. I computed its hyperpolarizability for second-harmonic generation with TDDFT with a real-space grid, finding good agreement with calculations using localized bases and with experimental measurements, and that the response is very long-ranged in space. 5. N@C60 is an endohedral fullerene, a sphere of carbon containing a single N atom inside, which is weakly coupled electronically. I show with TDDFT calculations that a laser pulse can excite the vibrational mode of this N atom, transiently turning on and off the system's ability to undergo second-harmonic generation. The calculated susceptibility is as large as some commercially used frequency-doubling materials. 6. A crucial question in understanding experimental measurements of nonlinear optics and their relation to device performance is the effect of the solution environment on the properties of the isolated molecules. I will consider possible explanations for the large enhancement of the hyperpolarizability of chloroform in solution, demonstrate an ab initio method of calculating electrostatic effects with local-field factors, and derive the equations necessary for a full calculation of liquid chloroform. 7. Many-body perturbation theory, in the GW approximation for quasiparticle bandstructure and Bethe-Salpeter equation for optical properties, is a powerful method for calculations in solids, nanostructures, and molecules. The BerkeleyGW code is a freely available implementation of this methodology which has been extensively tested and efficiently parallelized for use on large systems. 8. Molecular junctions, in which a single molecule is contacted to two metallic leads, are interesting systems for studying nanoscale transport. I will present a method called DFT+Sigma which approximates many-body perturbation theory to enable accurate and efficient calculations of the conductance of these systems. 9. Azobenzene is a molecule with the unusual property that it can switch reversible between two different geometries, cis and trans, upon absorption of light. I have calculated the structures of these two forms when absorbed on the Au(111) surface, to understand scanning tunneling microscope studies and elucidate the switching mechanism on the surface. I have also calculated the conductance of the two forms in a molecular junction. 10. The Seebeck and Peltier thermoelectric effects can interconvert electricity and heat, and are parametrized by the Seebeck coefficient. Standard methods in quantum transport for computing this quantity are problematic numerically. I will show this fact in a simple model and derive a more robust and efficient approach. 11. Pentacene is an organic semiconductor which shows exciton self-trapping in its optical spectra. I will present a method for calculation of excited-state forces with the Bethe-Salpeter equation that can be applied to study the geometrical relaxation that occurs upon absorption of light by pentacene.

Download or read book Nonlinear Optical Properties of Organic Molecules and Crystals V1 written by D.S. Chemla and published by Elsevier. This book was released on 2012-12-02 with total page 497 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nonlinear Optical Properties of Organic Molecules and Crystals, Volume 1 discusses the nonlinear optical effects in organic molecules and crystals, providing a classical distinction between quadratic and cubic processes. This book begins with a general overview of the basic properties of organic matter, followed by a review on the benefits derived from quantum-chemistry-based models and growth and characterization of high quality, bulk organic crystals and waveguided structures. A case study focusing on a specific material, namely urea, which exemplifies a situation in which transparency in the UV region has been purposely traded for nonlinear efficiency is also deliberated. This text concludes with a description of a type of trade-off between the unpredictable orientation of molecules in crystalline media, polarity of liquid-crystalline structures, and dominant electronic contribution to the electro-optic effect. This publication is beneficial to solid-state physicists and chemists concerned with nonlinear optical properties of organic molecules and crystals.

Download or read book Nonlinear Optical Properties of Organic Molecules and Crystals V2 written by D.S. Chemla and published by Elsevier. This book was released on 2012-12-02 with total page 285 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nonlinear Optical Properties of Organic Molecules and Crystals, Volume 2 deals with the nonlinear optical properties of organic molecules and crystals, with emphasis on cubic nonlinear optical effects and and the intermolecular bond. Topics covered include the basic structural and electronic properties of polydiacetylenes; cubic effects in polydiacetylene solutions and films; and degenerate third-order nonlinear optical susceptibility of polydiacetylenes. Dimensionality effects and scaling laws in nonlinear optical susceptibilities are also considered. This volume is comprised of seven chapters divided into two sections and begins with a discussion on the basic structural and electronic properties of polydiacetylenes as well as their methods of preparation. Cubic nonlinearities in polydiacetylene solutions and films are then examined, paying particular attention to polarization in one-dimensional media; multiple reflections of fundamental and harmonic waves; and harmonic generation in an absorbing medium. The following chapters focus on degenerate third-order nonlinear optical susceptibility of polydiacetylenes; dimensionality effects and scaling laws in nonlinear optical susceptibilities; polarizabilities and hyperpolarizabilities of long molecules; and resonant molecular optics. The final chapter analyzes the nonlinear optics of a wide range of compounds that are held together by intermolecular bonding and form supramolecular assemblies. This monograph will be a useful resource for physicists, physical and organic chemists, and those in the field of quantum electronics.

Download or read book The Optical Properties of Organic Compounds written by Alexander Newton Winchell and published by . This book was released on 1954 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book The Morphology and Optical Properties of Organic Molecules and Heterostructures written by Manal Alkhamisi and published by . This book was released on 2020 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book The Optical Properties of Organic Compounds written by Alexander Newton Winchell and published by . This book was released on 1954 with total page 530 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Handbook of Organic Materials for Optical and Opto Electronic Devices written by Oksana Ostroverkhova and published by Elsevier. This book was released on 2013-08-31 with total page 832 pages. Available in PDF, EPUB and Kindle. Book excerpt: Small molecules and conjugated polymers, the two main types of organic materials used for optoelectronic and photonic devices, can be used in a number of applications including organic light-emitting diodes, photovoltaic devices, photorefractive devices and waveguides. Organic materials are attractive due to their low cost, the possibility of their deposition from solution onto large-area substrates, and the ability to tailor their properties. The Handbook of organic materials for optical and (opto)electronic devices provides an overview of the properties of organic optoelectronic and nonlinear optical materials, and explains how these materials can be used across a range of applications.Parts one and two explore the materials used for organic optoelectronics and nonlinear optics, their properties, and methods of their characterization illustrated by physical studies. Part three moves on to discuss the applications of optoelectronic and nonlinear optical organic materials in devices and includes chapters on organic solar cells, electronic memory devices, and electronic chemical sensors, electro-optic devices.The Handbook of organic materials for optical and (opto)electronic devices is a technical resource for physicists, chemists, electrical engineers and materials scientists involved in research and development of organic semiconductor and nonlinear optical materials and devices. Comprehensively examines the properties of organic optoelectronic and nonlinear optical materials Discusses their applications in different devices including solar cells, LEDs and electronic memory devices An essential technical resource for physicists, chemists, electrical engineers and materials scientists

Download or read book Organic Molecules for Nonlinear Optics and Photonics written by J. Messier and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 537 pages. Available in PDF, EPUB and Kindle. Book excerpt: Photonics is being labelled by many as the technology for the 21st century. Because of the structural flexibility both at the molecular and bulk levels, organic materials are emerging as a very important class of nonlinear optical materials to be used for generating necessary nonlinear optical functions for the technology of photonics. Since the last NATO advanced research workshop on "Polymers for Nonlinear Optics"held in June 1988, at Nice - Sophia Antipolis, France. there has been a tremendous growth of interest worldwide and important development in this field. Significant progress has been made in theoretical modeling, material development, experimental studies and device concepts utilizing organic materials. These important recent developments provided the rationale for organizing the workshop on "Organic Materials for Nonlinear Optics and Photonics" which was held in La Rochelle, France, in August 1990. This proceeding is the outcome of the workshop held in La Rochelle. The objective of the workshop was to bring together scientists and engineers of varied backgrounds working in this field in order to assess the current status of this field by presenting significant recent developments and make recommendations on future directions of research. The workshop was multidisciplinary as it had contributions from chemists, physicists, materials scientists and device engineers. The participants were both from industries and universities. The workshop included plenary lectures by leading international scientists in this field, contributed research papers and a poster session. Panel discussion groups were organized to summarize important developments and to project future directions.

Download or read book Organic Molecular Solids written by Markus Schwoerer and published by John Wiley & Sons. This book was released on 2008-09-26 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the first comprehensive textbook on the physical aspects of organic solids. All phenomena which are necessary in order to understand modern technical applications are being dealt with in a way which makes the concepts of the topics accessible for students. The chapters - from the basics, production and characterization of organic solids and layers to organic semiconductors, superconductors and opto-electronical applications - have been arranged in a logical and well thought-out order.

Download or read book Organic Materials for Photonics written by G. Zerbi and published by Elsevier. This book was released on 2013-10-22 with total page 430 pages. Available in PDF, EPUB and Kindle. Book excerpt: Polyconjugated organic materials are revealing amorphous electrical and non-linear optical properties; this fact is opening up a whole new field of Materials Science aimed at the development of new technologies. For many years inorganic materials were studied mostly for non-linear optical properties. When organic molecules began to show larger and faster responses, both physical chemists and organic chemists became involved in understanding the physical phenomena at a molecular level, with the hope of synthesizing new and better molecular systems. The non-linear optical responses of this class of organic materials are presently attracting considerable attention as an active field of research both in academic and industrial laboratories. Due to the variety of problems and techniques involved, students and beginners with different backgrounds who approach polyconjugated materials do not find it an easy field to enter. This book introduces in a comprehensive and tutorial way the necessary concepts and relevant references which will help the reader to grasp the fundamental concepts of polyconjugated organic materials and perceive the relations between them.

Download or read book Nonlinear Optical Properties of Organic Molecules and Crystals written by D. S. Chemla and published by . This book was released on 1987 with total page 500 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nonlinear Optical Properties of Organic Molecules and Crystals V1 ...

Download or read book Physics of Organic Semiconductors written by Wolfgang Brütting and published by John Wiley & Sons. This book was released on 2012-10-02 with total page 660 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Electrical and Related Properties of Organic Solids written by R.W. Munn and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 442 pages. Available in PDF, EPUB and Kindle. Book excerpt: Organic solids exhibit a wide range of electrical and related properties. They occur as crystals, glasses, polymers and thin films; they may be insulators, semiconductors, conductors or superconductors; and they may show luminescence, nonlinear optical response, and complex dynamical behaviour. The book provides a broad survey of this area, written by international experts, one third being drawn from Eastern Europe. Electrical, optical, spectroscopic and structural aspects are all treated in a way that gives an excellent introduction to current themes in this highly interdisciplinary and practically important area. The coverage is especially strong in the areas where electrical and optical properties overlap, such as photoconductivity, electroluminescence, electroabsorption, electro-optics and photorefraction.

Download or read book Electronic Structure of Organic Semiconductors written by Luís Alcácer and published by Morgan & Claypool Publishers. This book was released on 2018-12-07 with total page 135 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.

Download or read book Organic Nonlinear Optical Materials written by Ch. Bosshard and published by CRC Press. This book was released on 2020-04-23 with total page 268 pages. Available in PDF, EPUB and Kindle. Book excerpt: Organic Nonlinear Optical Materials provides an extensive description of the preparation and characterization of organic materials for applications in nonlinear and electro-optics. The book discusses the fundamental optimization and practical limitations of a number of figures of merit for various optical parameters and gives a clinical appraisal o

Download or read book Electronic and Optical Properties of Organic Semiconductors written by Brian H. Johnson and published by . This book was released on 2015 with total page 134 pages. Available in PDF, EPUB and Kindle. Book excerpt: The continued development of organic semiconductor materials relies on an understanding of the relationship between optoelectronic properties, molecular structure, and molecular interaction. Several detailed studies of electronic properties in functionalized polyacene materials are presented. A computational model which allows the extraction of charge generation and transport properties from experimental data is developed. Ultrafast charge generation is observed, and the dependence of transient photocurrent data on this charge generation is determined. Greater crystallinitity of the donor leads to more efficient ultrafast charge generation, improving device performance. Voltage and incident intensity dependence data is fit using a single parameter set, allowing for the testing of multiple theoretical models against each other. The effect of acceptor addition to the donor material is investigated. Different acceptors allow for the isolation of effects due to packing and electronic structure interactions with the donor. New sources for organic materials to test are important to the future of the field. One novel source for organic small molecules is the secretions of wood-eating fungi. Optical and electronic characterisation is performed on xylindein, a fungally-derived molecule, as an example of the interesting properties and challenges which this source of material present.

Download or read book Non Linear Optical Properties of Matter written by Manthos G. Papadopoulos and published by Springer Science & Business Media. This book was released on 2007-05-03 with total page 676 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book assembles both theory and application in this field, to interest experimentalists and theoreticians alike. Part 1 is concerned with the theory and computing of non-linear optical (NLO) properties while Part 2 reviews the latest developments in experimentation. This book will be invaluable to researchers and students in academia and industry, particularlrly to anyone involved in materials science, theoretical and computational chemistry, chemical physics, and molecular physics.