Download or read book Molecular Junction of Transport Properties and Seebeck Coefficients Calculations written by and published by . This book was released on 2009 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Transport Properties of Molecular Junctions written by Natalya A. Zimbovskaya and published by Springer. This book was released on 2013-09-07 with total page 338 pages. Available in PDF, EPUB and Kindle. Book excerpt: A comprehensive overview of the physical mechanisms that control electron transport and the characteristics of metal-molecule-metal (MMM) junctions. As far as possible, methods and formalisms presented elsewhere to analyze electron transport through molecules are avoided. This title introduces basic concepts--a description of the electron transport through molecular junctions—and briefly describes relevant experimental methods. Theoretical methods commonly used to analyze the electron transport through molecules are presented. Various effects that manifest in the electron transport through MMMs, as well as the basics of density-functional theory and its applications to electronic structure calculations in molecules are presented. Nanoelectronic applications of molecular junctions and similar systems are discussed as well. Molecular electronics is a diverse and rapidly growing field. Transport Properties of Molecular Junctions presents an up-to-date survey of the field suitable for researchers and professionals.

Download or read book Nanogap Electrodes written by Tao Li and published by John Wiley & Sons. This book was released on 2021-07-14 with total page 432 pages. Available in PDF, EPUB and Kindle. Book excerpt: Unique in its scope, this book comprehensively combines various synthesis strategies with applications for nanogap electrodes. Clearly divided into four parts, the monograph begins with an introduction to molecular electronics and electron transport in molecular junctions, before moving on to a whole section devoted to synthesis and characterization. The third part looks at applications with single molecules or self-assembled monolayers, and the whole is rounded off with a section on interesting phenomena observed using molecular-based devices.

Download or read book Transport Properties of Molecular Junctions written by Natalya A. Zimbovskaya and published by Springer. This book was released on 2013-09-07 with total page 350 pages. Available in PDF, EPUB and Kindle. Book excerpt: A comprehensive overview of the physical mechanisms that control electron transport and the characteristics of metal-molecule-metal (MMM) junctions. As far as possible, methods and formalisms presented elsewhere to analyze electron transport through molecules are avoided. This title introduces basic concepts--a description of the electron transport through molecular junctions—and briefly describes relevant experimental methods. Theoretical methods commonly used to analyze the electron transport through molecules are presented. Various effects that manifest in the electron transport through MMMs, as well as the basics of density-functional theory and its applications to electronic structure calculations in molecules are presented. Nanoelectronic applications of molecular junctions and similar systems are discussed as well. Molecular electronics is a diverse and rapidly growing field. Transport Properties of Molecular Junctions presents an up-to-date survey of the field suitable for researchers and professionals.

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 Molecular Scale Electronics written by Xuefeng Guo and published by John Wiley & Sons. This book was released on 2020-07-02 with total page 408 pages. Available in PDF, EPUB and Kindle. Book excerpt: Provides in-depth knowledge on molecular electronics and emphasizes the techniques for designing molecular junctions with controlled functionalities This comprehensive book covers the major advances with the most general applicability in the field of molecular electronic devices. It emphasizes new insights into the development of efficient platform methodologies for building such reliable devices with desired functionalities through the combination of programmed bottom-up self-assembly and sophisticated top-down device fabrication. It also helps to develop an understanding of the device fabrication processes and the characteristics of the resulting electrode-molecule interface. Beginning with an introduction to the subject, Molecular-Scale Electronics: Concept, Fabrication and Applications offers full chapter coverage on topics such as: Metal Electrodes for Molecular Electronics; Carbon Electrodes for Molecular Electronics; Other Electrodes for Molecular Electronics; Novel Phenomena in Single-Molecule Junctions; and Supramolecular Interactions in Single-Molecule Junctions. Other chapters discuss Theoretical Aspects for Electron Transport through Molecular Junctions; Characterization Techniques for Molecular Electronics; and Integrating Molecular Functionalities into Electrical Circuits. The book finishes with a summary of the primary challenges facing the field and offers an outlook at its future. * Summarizes a number of different approaches for forming molecular-scale junctions and discusses various experimental techniques for examining these nanoscale circuits in detail * Gives overview of characterization techniques and theoretical simulations for molecular electronics * Highlights the major contributions and new concepts of integrating molecular functionalities into electrical circuits * Provides a critical discussion of limitations and main challenges that still exist for the development of molecular electronics * Suited for readers studying or doing research in the broad fields of Nano/molecular electronics and other device-related fields Molecular-Scale Electronics is an excellent book for materials scientists, electrochemists, electronics engineers, physical chemists, polymer chemists, and solid-state chemists. It will also benefit physicists, semiconductor physicists, engineering scientists, and surface chemists.

Download or read book Thermoelectric Energy Conversion Devices And Systems written by Kazuaki Yazawa and published by World Scientific. This book was released on 2021-02-23 with total page 389 pages. Available in PDF, EPUB and Kindle. Book excerpt: This unique compendium emphasizes key factors driving the performance of thermoelectric energy conversion systems. Important design parameters such as heat transfer at the boundaries of the system, material properties, and form factors are carefully analyzed and optimized for performance including the cost-performance trade-off. Numbers of examples are provided on the applications of thermoelectric technologies, e.g., power generation, cooling of electronic components, and waste heat recovery in wearable devices.This must-have volume also includes an interactive modeling software package developed on the nanoHUB (https://nanohub.org/) platform. Professionals, researchers, academics, undergraduate and graduate students will be able to study the impact of material properties and key design parameters on the overall thermoelectric system performance as well as the large scale implementation in the society.

Download or read book Quantum Transport in Mesoscopic Systems written by David Sánchez and published by MDPI. This book was released on 2021-01-06 with total page 426 pages. Available in PDF, EPUB and Kindle. Book excerpt: Mesoscopic physics deals with systems larger than single atoms but small enough to retain their quantum properties. The possibility to create and manipulate conductors of the nanometer scale has given birth to a set of phenomena that have revolutionized physics: quantum Hall effects, persistent currents, weak localization, Coulomb blockade, etc. This Special Issue tackles the latest developments in the field. Contributors discuss time-dependent transport, quantum pumping, nanoscale heat engines and motors, molecular junctions, electron–electron correlations in confined systems, quantum thermo-electrics and current fluctuations. The works included herein represent an up-to-date account of exciting research with a broad impact in both fundamental and applied topics.

Download or read book Molecular Electronics written by Ioan Baldea and published by CRC Press. This book was released on 2016-01-05 with total page 453 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular electronics, an emerging research field at the border of physics, chemistry, and material sciences, has attracted great interest in the last decade. To achieve the ultimate goal of designing molecular electronic devices with the desired functionality and experimental manipulation at the single-molecule level, theoretical understanding of

Download or read book Computational Methods for Large Systems written by Jeffrey R. Reimers and published by John Wiley & Sons. This book was released on 2011-08-24 with total page 568 pages. Available in PDF, EPUB and Kindle. Book excerpt: While its results normally complement the information obtained by chemical experiments, computer computations can in some cases predict unobserved chemical phenomena Electronic-Structure Computational Methods for Large Systems gives readers a simple description of modern electronic-structure techniques. It shows what techniques are pertinent for particular problems in biotechnology and nanotechnology and provides a balanced treatment of topics that teach strengths and weaknesses, appropriate and inappropriate methods. It’s a book that will enhance the your calculating confidence and improve your ability to predict new effects and solve new problems.

Download or read book Organic Thermoelectric Materials written by Zhiqun Lin and published by Royal Society of Chemistry. This book was released on 2019-10-18 with total page 330 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book summarises the significant progress made in organic thermoelectric materials, focusing on effective routes to minimize thermal conductivity and maximize power factor.

Download or read book Thermoelectricity and Heat Transport in Graphene and Other 2D Nanomaterials written by Serhii Shafraniuk and published by Elsevier. This book was released on 2017-07-15 with total page 534 pages. Available in PDF, EPUB and Kindle. Book excerpt: Thermoelectricity and Heat Transport in Graphene and Other 2D Nanomaterials describes thermoelectric phenomena and thermal transport in graphene and other 2-dimentional nanomaterials and devices. Graphene, which is an example of an atomic monolayered material, has become the most important growth area in materials science research, stimulating an interest in other atomic monolayeric materials. The book analyses flow management, measurement of the local temperature at the nanoscale level and thermoelectric transducers, with reference to both graphene and other 2D nanomaterials. The book covers in detail the mechanisms of thermoelectricity, thermal transport, interface phenomena, quantum dots, non-equilibrium states, scattering and dissipation, as well as coherent transport in low-dimensional junctions in graphene and its allotropes, transition metal dichalcogenides and boron nitride. This book aims to show readers how to improve thermoelectric transducer efficiency in graphene and other nanomaterials. The book describes basic ingredients of such activity, allowing readers to gain a greater understanding of fundamental issues related to the heat transport and the thermoelectric phenomena of nanomaterials. It contains a thorough analysis and comparison between theory and experiments, complemented with a variety of practical examples. Shows readers how to improve the efficiency of heat transfer in graphene and other nanomaterials with analysis of different methodologies Includes fundamental information on the thermoelectric properties of graphene and other atomic monolayers, providing a valuable reference source for materials scientists and engineers Covers the important models of thermoelectric phenomena and thermal transport in the 2D nanomaterials and nanodevices, allowing readers to gain a greater understanding of the factors behind the efficiency of heat transport in a variety of nanomaterials

Download or read book Transport Phenomena Fundamentals Second Edition written by Joel L. Plawsky and published by CRC Press. This book was released on 2009-09-24 with total page 860 pages. Available in PDF, EPUB and Kindle. Book excerpt: Although the practice of chemical engineering has broadened to encompass problems in a range of disciplines, including biology, biochemistry, and nanotechnology, one of the curriculum’s foundations is built upon the subject of transport phenomena. Transport Phenomena Fundamentals, Second Edition provides a unified treatment of heat, mass, and momentum transport based on a balance equation approach. Designed for a two-term course Used in a two-term transport phenomena sequence at Rensselaer Polytechnic Institute, this text streamlines the approach to how the subject is taught. The first part of the book takes students through the balance equation in the context of diffusive transport, be it momentum, energy, mass, or charge. Each chapter adds a term to the balance equation, highlighting the effects of that addition on the physical behavior of the system and the underlying mathematical description. The second half of the book builds upon the balance equation description of diffusive transport by introducing convective transport terms, focusing on partial rather than ordinary differential equations. The Navier–Stokes and convective transport equations are derived from balance equations in both macroscopic and microscopic forms. Includes examples and problems drawn from Comsol® software The second edition of this text is now enhanced by the use of finite element methods in the form of examples and extended homework problems. A series of example modules are associated with each chapter of the text. Some of the modules are used to produce examples in the text, and some are discussed in the homework at the end of each chapter. All of the modules are located online at an accompanying website which is designed to be a living component of the course. (available on the download tab)

Download or read book Organic Thermoelectrics written by Daoben Zhu and published by John Wiley & Sons. This book was released on 2023-01-30 with total page 404 pages. Available in PDF, EPUB and Kindle. Book excerpt: Enables readers to understand the development and applications of organic thermoelectric conversion, including fundamentals and experimental breakthroughs Organic Thermoelectrics: From Materials to Devices introduces organic thermoelectric materials to devices in a systematic manner, covering the development of organic thermoelectric materials, followed by a discussion on the fundamental mechanism of thermoelectric conversion, design strategy, and advances in different materials, device fabrication, and characterizations of thermoelectric parameters. In Organic Thermoelectrics, readers can expect to find detailed information on: Fundamentals of thermoelectric (TE) conversion, development of organic thermoelectric (OTE) fields and mechanisms, and basic physical processes in carrier transport and thermal transport for TE conversion Recent development and key strategies to develop p-type, n-type, and composite/hybrid OTE materials Basic mechanisms, fundamental requirements, and recent advances of doping for OTE applications, plus geometries and construction methods of OTE devices Theoretical and experimental advances in single molecular TE devices, together with the recent development in related detection methods Powered by worldwide innovative research results in the past ten years and strongly supported by many collaborators, Organic Thermoelectrics is a comprehensive reference on the subject and is invaluable for scientists and students in chemistry, materials, and engineering.

Download or read book Inelastic Transport In Molecular Junctions from First Principles written by Sejoong Kim (Ph. D.) and published by . This book was released on 2012 with total page 166 pages. Available in PDF, EPUB and Kindle. Book excerpt: This work is dedicated to development of a first-principle approach to study electron-vibration interactions on quantum transport properties. In the first part we discuss a general implementation for inelastic transport calculations based on maximally localized Wannier functions and non-equilibrium Green's functions. Our approach is designed to determine inelastic transport properties such as differential conductances, inelastic tunneling spectroscopies and nonequilibrium vibrational populations. Our approach is first applied to benzene molecular junctions connected to cumulene and carbon nanotube electrodes. In these examples, we discuss the role of the multichannel effect and of parity selection rules on the polarity of conductance steps, and the appearance of a non-monotonic behavior in the vibrational population. In the second part, we extend our formalism to study the effect of the electron-vibration interactions on the local current distribution. Using non-equilibrium Green's functions, we derive an expression for the local distribution of the inelastic current. Applying this to the benzene-cumulene junction, we show that the electron-vibration interaction can lead to a locally inverted current direction and the formation of loop currents. In the third part, we present a comprehensive study of the elastic and inelastic transport properties of carbon nanotube-zigzag graphene nanoribbon junctions, as realized in recent experiments, focusing on the local current distribution over the junctions. We calculate the local distribution of the elastic current to visualize the current injection pattern from the CNT electrodes to the ZGNRs and the current path inside the ZGNRs. For inelastic transport properties, we find a similarity in the IETS peaks and the corresponding vibrational configurations for the CNT/ZGNR/CNT junctions with different widths. As observed in the benzene-cumulene junction, we find that the inelastic current emerges from a complex network that includes loop currents. Our method and implementation can be generalized to other types of interactions, and is not limited to the electron-vibration interactions. Thus our work will be a starting point to understand the role of different and diverse interaction effects on quantum transport, using realistic predictive first-principle calculations.

Download or read book Topics In Nanoscience Part I Basic Views Complex Nanosystems Typical Results And Future written by Wolfram Schommers and published by World Scientific. This book was released on 2021-12-17 with total page 466 pages. Available in PDF, EPUB and Kindle. Book excerpt: With the development of the scanning tunneling microscope, nanoscience became an important discipline. Single atoms could be manipulated in a controlled manner, and it became possible to change matter at its 'ultimate' level; it is the level on which the properties of matter emerge. This possibility enables to construct and to produce devices, materials, etc. with very small sizes and completely new properties. That opens up new perspectives for technology and is in particular relevant in connection with nano-engineering.Nanosystems are unimaginably small and very fast. No doubt, this is an important characteristic. But there is another feature, possibly more relevant, in connection with nanoscience and nanotechnology. The essential point here is that we work at the 'ultimate level'. This is the smallest level at which the properties of our world emerge, at which functional matter can exist. In particular, at this level biological individuality comes into existence. This situation can be expressed in absolute terms: This is not only the strongest material ever made, this is the strongest material it will ever be possible to make (D Ratner and M Ratner, Nanotechnology and Homeland Security). This is a very general statement. All aspects of matter are concerned here. Through the variation of the composition various forms of matter emerge with different items.Nanosystems are usually small, but they offer nevertheless the possibility to vary the structure of atomic (molecular) ensembles, creating a diversity of new material-specific properties. A large variety of experimental possibilities come into play and flexible theoretical tools are needed at the basic level. This is reflected in the different disciplines: In nanoscience and nanotechnology we have various directions: Materials science, functional nanomaterials, nanoparticles, food chemistry, medicine with brain research, quantum and molecular computing, bioinformatics, magnetic nanostructures, nano-optics, nano-electronics, etc.The properties of matter, which are involved within these nanodisciplines, are ultimate in character, i.e., their characteristic properties come into existence at this level. The book is organized in this respect.

Download or read book Encyclopedia of Interfacial Chemistry written by and published by Elsevier. This book was released on 2018-03-29 with total page 5276 pages. Available in PDF, EPUB and Kindle. Book excerpt: Encyclopedia of Interfacial Chemistry: Surface Science and Electrochemistry, Seven Volume Set summarizes current, fundamental knowledge of interfacial chemistry, bringing readers the latest developments in the field. As the chemical and physical properties and processes at solid and liquid interfaces are the scientific basis of so many technologies which enhance our lives and create new opportunities, its important to highlight how these technologies enable the design and optimization of functional materials for heterogeneous and electro-catalysts in food production, pollution control, energy conversion and storage, medical applications requiring biocompatibility, drug delivery, and more. This book provides an interdisciplinary view that lies at the intersection of these fields. Presents fundamental knowledge of interfacial chemistry, surface science and electrochemistry and provides cutting-edge research from academics and practitioners across various fields and global regions