Download or read book Atomistic Simulations to Predict Semiconducting Polymer Blend Morphology Effect on Charge Transport written by Puja Agarwala and published by . This book was released on 2024 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: Conjugated polymer blend morphology dictates performance of many organic electronic devices, including electrochemical transistors, light-emitting diodes, and solar cells. In organic photovoltaics (OPVs), electronically active layer morphology of polymer and oligomer bulk-heterojunction influences charge transport and exciton dissociation properties and governs device performance. Yet a faithful representation of the blend interface and local morphology is lacking. In principle, molecular dynamics simulation can represent these blends. However, semiconducting polymers with aromatic rings are large, stiff, and slowly relaxing, which makes equilibration challenging. We develop a new coarse-graining (CG) method, which improves simulation efficiency ten-fold by representing aromatic rings as rigidly bonded moieties, in which we represent several atoms as virtual sites. P3HT simulations with virtual site coarse graining show that the polymer persistence length and the melt density agrees with experimental results. An agreement between scattering extracted from P3HT simulations and wide-angle X-ray scattering experiment validates the simulation local morphology. In the amorphous phase, the scattering results in two wide peaks: the low q peak originates from interchain backbone correlations, and the high q peak originates from interchain side group correlations. We use the virtual site method to characterize the morphology of a typical OPV blend: P3HT (donor) and O-IDTBR (acceptor) and their pure phases. The blend morphology shows that moieties with solubilizing side-groups have fewer electronic contacts because of steric hindrance. On slow cooling, the fast simulation method enables us to observe crystallization, which occurs more readily in pure P3HT than in the blend. Simulations of a low molecular weight P3HT with O-IDTBR represent the local structures of small mixed regions. To describe a de-mixed blend interface, we need the Flory-Huggins [chi] parameter. We develop a "push-pull" technique to measure [chi], which applies robustly to polymer blends of any architecture. The method applies equal and opposite potentials to polymers in a blend to induce a concentration gradient, which is more pronounced for polymers with repulsive interactions ([chi]>0). Chain flexibility plays an important role as stiffer polymers require more energy to induce concentration gradient. We validate the method by blends of bead-spring chains with varying flexibility and PE/PEO blend. The [chi] evaluated from "push-pull'' methods are comparable to the results from previously developed "morphing'' method. We obtain a comprehensive view of the OPV blend morphology by combining local structures from our CG representation and the [chi] parameter from the "push-pull" technique. The [chi] calculated for a blend of P3HT and O-IDTBR shows that the blend follows an upper critical solution temperature behavior and predicts the critical molecular weight of P3HT for phase separation. An amorphous blend of P3HT and O-IDTBR forms an interface of a few nanometers. In contrast, the presence of a crystal acceptor crystallizes the donor polymer on its surface, forming a sharp interface. Crystallization reduces overall contact between donor and acceptor but increases face-on contact, which is important for exciton dissociation. O-IDTBR solubilized in P3HT may also aid in exciton dissociation; however, the polarons formed can not percolate to the acceptor rich region with only 15% solubility and may result in recombination losses. Much higher solubility is required for charge percolation to occur. However, increasing the acceptor solubility in the donor phase may cause crystal structure disruption. A polaron formed by exciton dissociation hops from one chain to another, and the polaron hopping rate depends on the electronic coupling between neighboring molecules governed by their local structures. Electronic coupling of a few thousand P3HT monomer pairs from an amorphous melt shows that strong contacts with high electronic coupling are rare. Feature selection in machine learning helps identify the most important feature for strong contact. The key geometric features closely relate to coherent overlap between HOMO wavefunctions on nearby moieties for hole transport. We develop a machine learning model to evaluate electronic coupling distribution with morphological changes. Slow cooling induces crystallization in P3HT and increases the number of strong contacts. Furthermore, we provide a future direction to understand the high performing organic photovoltaic blend morphology and relate the morphology to their electronic properties. The structure-property relationship will aid in developing rational design of conjugated polymers for efficient organic photovoltaic application.
Download or read book Handbook of Materials Modeling written by Sidney Yip and published by Springer Science & Business Media. This book was released on 2007-11-17 with total page 2903 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Foundations of Molecular Modeling and Simulation written by Edward J. Maginn and published by Springer Nature. This book was released on 2021-03-25 with total page 228 pages. Available in PDF, EPUB and Kindle. Book excerpt: This highly informative and carefully presented book comprises select proceedings of Foundation for Molecular Modelling and Simulation (FOMMS 2018). The contents are written by invited speakers centered on the theme Innovation for Complex Systems. It showcases new developments and applications of computational quantum chemistry, statistical mechanics, molecular simulation and theory, and continuum and engineering process simulation. This volume will serve as a useful reference to researchers, academicians and practitioners alike.
Download or read book Organic Molecular Crystals written by E. Silin̦š and published by American Institute of Physics. This book was released on 1994 with total page 466 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Organic Conductors written by Jean-Pierre Farges and published by CRC Press. This book was released on 2022-09-16 with total page 874 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Third Generation Photovoltaics written by Vasilis Fthenakis and published by BoD – Books on Demand. This book was released on 2012-03-16 with total page 248 pages. Available in PDF, EPUB and Kindle. Book excerpt: Photovoltaics have started replacing fossil fuels as major energy generation roadmaps, targeting higher efficiencies and/or lower costs are aggressively pursued to bring PV to cost parity with grid electricity. Third generation PV technologies may overcome the fundamental limitations of photon to electron conversion in single-junction devices and, thus, improve both their efficiency and cost. This book presents notable advances in these technologies, namely organic cells and nanostructures, dye-sensitized cells and multijunction III/V cells. The following topics are addressed: Solar spectrum conversion for photovoltaics using nanoparticles; multiscale modeling of heterojunctions in organic PV; technologies and manufacturing of OPV; life cycle assessment of OPV; new materials and architectures for dye-sensitized solar cells; advances of concentrating PV; modeling doped III/V alloys; polymeric films for lowering the cost of PV, and field performance factors. A panel of acclaimed PV professionals contributed these topics, compiling the state of knowledge for advancing this new generation of PV.
Download or read book Charge and Energy Transfer Dynamics in Molecular Systems written by Volkhard May and published by John Wiley & Sons. This book was released on 2011-04-27 with total page 600 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Download or read book Scientific and Technical Aerospace Reports written by and published by . This book was released on 1995 with total page 464 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Evolution of Thin Film Morphology written by Matthew Pelliccione and published by Springer Science & Business Media. This book was released on 2008-01-29 with total page 206 pages. Available in PDF, EPUB and Kindle. Book excerpt: The focus of this book is on modeling and simulations used in research on the morphological evolution during film growth. The authors emphasize the detailed mathematical formulation of the problem. The book will enable readers themselves to set up a computational program to investigate specific topics of interest in thin film deposition. It will benefit those working in any discipline that requires an understanding of thin film growth processes.
Download or read book Large Area and Flexible Electronics written by Mario Caironi and published by John Wiley & Sons. This book was released on 2015-01-13 with total page 592 pages. Available in PDF, EPUB and Kindle. Book excerpt: From materials to applications, this ready reference covers the entire value chain from fundamentals via processing right up to devices, presenting different approaches to large-area electronics, thus enabling readers to compare materials, properties and performance. Divided into two parts, the first focuses on the materials used for the electronic functionality, covering organic and inorganic semiconductors, including vacuum and solution-processed metal-oxide semiconductors, nanomembranes and nanocrystals, as well as conductors and insulators. The second part reviews the devices and applications of large-area electronics, including flexible and ultra-high-resolution displays, light-emitting transistors, organic and inorganic photovoltaics, large-area imagers and sensors, non-volatile memories and radio-frequency identification tags. With its academic and industrial viewpoints, this volume provides in-depth knowledge for experienced researchers while also serving as a first-stop resource for those entering the field.
Download or read book Semiconducting Polymers written by Christine Luscombe and published by Royal Society of Chemistry. This book was released on 2016-10-12 with total page 293 pages. Available in PDF, EPUB and Kindle. Book excerpt: Semiconducting polymers are of great interest for applications in electroluminescent devices, solar cells, batteries and diodes. In recent years vast advances have been made in the area of controlled synthesis of semiconducting polymers, specifically polythiophenes. The book is separated into two main sections, the first will introduce the advances made in polymer synthesis, and the second will focus on the microstructure and property analysis that has been enabled because of the recent advances in synthetic strategies. Edited by one of the leaders in the area of polythiophene synthesis, this new book will bring the field up to date with more recent models for understanding semiconducting polymers. The book will be applicable to materials and polymers chemists in industry and academia from postgraduate level upwards.
Download or read book Computational Materials Chemistry written by L.A. Curtiss and published by Springer Science & Business Media. This book was released on 2004-05-26 with total page 392 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume illustrates the contributions that modern techniques in simulation and modeling can make to materials chemistry research and the level of accuracy achievable. While new developments in simulation and modeling are discussed to some extent, the major emphasis is on applications to materials chemistry including in areas of surface chemistry, solid state chemistry, polymer chemistry and nanoscience. The phenomenal improvement in both theoretical methods and computer technology have made it possible for computational chemistry to achieve a new level of chemical accuracy that is providing significant insight into the effect of chemical reactivity on the behavior of materials and helping to design new materials. Audience: Researchers, teachers, and students in chemistry and physics.
Download or read book Modeling and Simulation in Polymers written by Purushottam D. Gujrati and published by John Wiley & Sons. This book was released on 2010-03-30 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: Filling a gap in the literature and all set to become the standard in this field, this monograph begins with a look at computational viscoelastic fluid mechanics and studies of turbulent flows of dilute polymer solutions. It then goes on discuss simulations of nanocomposites, polymerization kinetics, computational approaches for polymers and modeling polyelectrolytes. Further sections deal with tire optimization, irreversible phenomena in polymers, the hydrodynamics of artificial and bacterial flagella as well as modeling and simulation in liquid crystals. The result is invaluable reading for polymer and theoretical chemists, chemists in industry, materials scientists and plastics technologists.
Download or read book Atomic Layer Deposition for Semiconductors written by Cheol Seong Hwang and published by Springer Science & Business Media. This book was released on 2013-10-18 with total page 266 pages. Available in PDF, EPUB and Kindle. Book excerpt: Offering thorough coverage of atomic layer deposition (ALD), this book moves from basic chemistry of ALD and modeling of processes to examine ALD in memory, logic devices and machines. Reviews history, operating principles and ALD processes for each device.
Download or read book Carbon Nanotube and Graphene Device Physics written by H.-S. Philip Wong and published by Cambridge University Press. This book was released on 2011 with total page 263 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first introductory textbook to explain the properties and performance of practical nanotube devices and related applications.
Download or read book Semiconducting Polymers written by Georges Hadziioannou and published by John Wiley & Sons. This book was released on 2006-12-15 with total page 786 pages. Available in PDF, EPUB and Kindle. Book excerpt: Halbleitende Polymere sind ein faszinierendes interdisziplinäres Forschungsgebiet, das kurz vor dem anwendungstechnischen Durchbruch steht. Insbesondere für neue Komponenten in der Photonik und Optoelektronik bieten diese Materialien ein enormes Potential. Dieses zweibändige Handbuch mit Beiträgen herausragender Experten aus den Feldern Organische und Physikalische Chemie, Festkörperphysik bis hin zur Verfahrenstechnik, beschreibt detailliert die Grundlagen, die zum Verständnis und zur Kontrolle dieser faszinierenden Materialien notwendig sind.
Download or read book Fundamentals of Solar Cell Design written by Inamuddin and published by John Wiley & Sons. This book was released on 2021-08-24 with total page 578 pages. Available in PDF, EPUB and Kindle. Book excerpt: Solar cells are semiconductor devices that convert light photons into electricity in photovoltaic energy conversion and can help to overcome the global energy crisis. Solar cells have many applications including remote area power systems, earth-orbiting satellites, wristwatches, water pumping, photodetectors and remote radiotelephones. Solar cell technology is economically feasible for commercial-scale power generation. While commercial solar cells exhibit good performance and stability, still researchers are looking at many ways to improve the performance and cost of solar cells via modulating the fundamental properties of semiconductors. Solar cell technology is the key to a clean energy future. Solar cells directly harvest energy from the sun’s light radiation into electricity are in an ever-growing demand for future global energy production. Solar cell-based energy harvesting has attracted worldwide attention for their notable features, such as cheap renewable technology, scalable, lightweight, flexibility, versatility, no greenhouse gas emission, environment, and economy friendly and operational costs are quite low compared to other forms of power generation. Thus, solar cell technology is at the forefront of renewable energy technologies which are used in telecommunications, power plants, small devices to satellites. Aiming at large-scale implementation can be manipulated by various types used in solar cell design and exploration of new materials towards improving performance and reducing cost. Therefore, in-depth knowledge about solar cell design is fundamental for those who wish to apply this knowledge and understanding in industries and academics. This book provides a comprehensive overview on solar cells and explores the history to evolution and present scenarios of solar cell design, classification, properties, various semiconductor materials, thin films, wafer-scale, transparent solar cells, and so on. It also includes solar cells’ characterization analytical tools, theoretical modeling, practices to enhance conversion efficiencies, applications and patents.
