Download or read book Modelling Growth of Rutile TiO2 written by Louis J. Vernon and published by . This book was released on 2010 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: TiO2 is a well investigated material due to its vast array of applications, from the most common white food colouring, to usage as an optical coating due to its high refractive index. When deposited as a thin?lm for use in solar control coatings using a magnetron sputtering device, TiO2 is found to form in rutile, anatase and amorphous phases, with the rutile (1 1 0) and anatase (1 0 0) crystal surfaces occurring most frequently. While the in?uence of deposition rate, substrate bias voltage, oxygen partial pressure and temperature have all been investigated experimentally, there are fewer simulated results. This seems to be primarily due to the lack of a suitable empirical potential through which dynamics can be accurately modelled. In this research project, the short-comings of the leading?xed and variable charge TiO2 potentials were revealed through comparison of binding energies and transition barriers for simple ad-clusters and interstitials to DFT. This led to the development of an improved variable charge potential, particularly when modelling the rutile (1 1 0) surface. It has been experimentally demonstrated that rutile growth results in a reduced surface due to the formation of large numbers of Ti interstitials and this was also suggested due to low Ti interstitial formation barriers found using DFT and the variable charge empirical potentials. The high interstitial formation probability was con?rmed when performing large numbers of Tix Oy depositions at typical industrial energies. Correlations between impact site and numbers of interstitials and vacancies formed were found along with insight into typical penetration depths and common defect structures. Multilayer growth was successfully modelled using classical MD by accelerating the deposition rate. The large numbers of formed interstitials coupled with a high escape barrier resulted in defective growth and so it was necessary to increase the substrate temperature such that atoms were mobile on the computational time-scale. Multilayer growth was investigated as a function of deposition energy, cluster composition and stoichiometry on the rutile (1 1 0), anatase (1 0 0) and amorphous surfaces. The optimum conditions for forming defect free rutile were found along with more limited insight into the ideal growth conditions when depositing on anatase and amorphous substrates. Finally a long time-scale dynamics technique, the?on-?y-kinetic Monte Carlo? method, was developed, and using an e?cient bespoke transition search algorithm, rutile TiO2 growth was successfully modelled at 350 K, with some caveats to avoid becoming entrenched in low activation di?usion processes. The?nal conclusion being that low energy depositions of large clusters with an oxygen excess would produce optimum?lm growth.
Download or read book Resistive Switching in Pt TiO2 Pt written by Doo Seok Jeong and published by Forschungszentrum Jülich. This book was released on 2009 with total page 153 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Computer Modelling of the Rutile TiO2 and VO2 Structures written by Christian M. Smith and published by . This book was released on 1994 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Understanding and Controlling the Hydrothermal Growth Process and the Electronic Properties of Rutile TiO2 Nanorods written by Julian Kalb and published by . This book was released on 2019-12-19 with total page 442 pages. Available in PDF, EPUB and Kindle. Book excerpt: As a nontoxic, chemically stable, and frequently occurring material with various valuable electronic and optoelectronic properties titanium dioxide (TiO2) has great potential for innumerable applications. The broad range of properties and applications can even be extended by using nanostructured TiO2. In addition, nanostructured TiO2 systems offer a high surface area, single crystal structures, and shape related scattering facilities. In spite of intensive research on this material in the past, many properties which are essential for various applications are not yet understood or even controllable. In this book, fundamental questions of the growth mechanism, the position-controlled fabrication, and the optical and electronic properties of rutile TiO2 nanorods are discussed. At the beginning, the properties of TiO2 are listed in detail. Subsequently, the preparation of suitable seed layers for the hydrothermal growth of rutile TiO2 nanorods on various substrates is described in detail. A chapter dealing with the hydrothermal growth process itself explains the origin and importance of the fine structure in these rods. Furthermore, new low-cost and efficient lithography techniques such as a scanning probe and a laser-induced melting technique are introduced for the structured growth of these nanorods. The resulting superstructures are compared with those of conventional electron-beam lithography. In addition to a variety of possible applications of such structures, some aspects of their light scattering properties are discussed in this book. Finally, the electronic properties of these nanorods are presented and the influence of crystal defects on the bias and time-dependent transition current is described.
Download or read book Surface Modifications and Growth of Titanium Dioxide for Photo Electrochemical Water Splitting written by John Alexander and published by Springer. This book was released on 2016-05-21 with total page 366 pages. Available in PDF, EPUB and Kindle. Book excerpt: This outstanding thesis provides a wide-ranging overview of the growth of titanium dioxide thin films and its use in photo-electrochemicals such as water splitting. The context for water splitting is introduced with the theory of semiconductor-liquid junctions, which are dealt with in detail. In particular plasmonic enhancement of TiO2 by the addition of gold nanoparticles is considered in depth, including a thorough and critical review of the literature, which discusses the possible mechanisms that may be at work. Plasmonic enhancement is demonstrated with gold nanoparticles on Nb-doped TiO2. Finally, the use of temperature and pressure to control the phase and morphology of thin films grown by pulsed laser deposition is presented.
Download or read book Heterostructural Interface Modelling written by David J. Fisher and published by Materials Research Forum LLC. This book was released on 2019-10-25 with total page 162 pages. Available in PDF, EPUB and Kindle. Book excerpt: The interface structure of joined materials is a key factor in the development of high-tech components. The book reviews recent experimental and theoretical research in the area of modelling new types of joints and predicting the expected properties. Fields covered include lattice theory, semiconductor electronics, solid-state lithium-ion conductor, solid-state devices, filamentary growth of graphite, curved basal sheets of graphite, thermodynamic factors and lattice-matching criteria, minimisation of interface stresses due to misfit, epitaxial deposition, composite design, coincidence site lattice theory, ionic conductivity improvement by interfacial lattice strain, epitaxial thin-film systems, methods and software for identifying compatible material combinations. The book references 302 original resources and includes their direct web link for in-depth reading. Keywords: Interface Modelling, Lattice Theory, Semiconductor Electronics, Lithium-ion Conductor, Graphite Filaments, Graphite Sheets, Interface Stresses, Epitaxial Deposition, Composite Design, Coincidence-Site Lattice Theory, Ionic Conductivity, Interfacial Lattice Strain, Epitaxial Thin Films, Compatible-Material-Combination Software, Lattice-Matching to Silicon, Lattice-Matching to Smiconductors, Lattice-Matching to Sapphire, Lattice-Matching to Ceramics, Lattice-Matching to Metals, Lattice-Matching to Organic Materials.
Download or read book Computational Modelling of Nanomaterials written by Panagiotis Grammatikopoulos and published by Elsevier. This book was released on 2020-09-30 with total page 244 pages. Available in PDF, EPUB and Kindle. Book excerpt: Due to their small size and their dependence on very fast phenomena, nanomaterials are ideal systems for computational modelling. This book provides an overview of various nanosystems classified by their dimensions: 0D (nanoparticles, QDs, etc.), 1D (nanowires, nanotubes), 2D (thin films, graphene, etc.), 3D (nanostructured bulk materials, devices). Fractal dimensions, such as nanoparticle agglomerates, percolating films and combinations of materials of different dimensionalities are also covered (e.g. epitaxial decoration of nanowires by nanoparticles, i.e. 0D+1D nanomaterials). For each class, the focus will be on growth, structure, and physical/chemical properties. The book presents a broad range of techniques, including density functional theory, molecular dynamics, non-equilibrium molecular dynamics, finite element modelling (FEM), numerical modelling and meso-scale modelling. The focus is on each method’s relevance and suitability for the study of materials and phenomena in the nanoscale. This book is an important resource for understanding the mechanisms behind basic properties of nanomaterials, and the major techniques for computational modelling of nanomaterials. Explores the major modelling techniques used for different classes of nanomaterial Assesses the best modelling technique to use for each different type of nanomaterials Discusses the challenges of using certain modelling techniques with specific nanomaterials
Download or read book Computational Modelling of Nanoparticles written by Stefan T. Bromley and published by Elsevier. This book was released on 2018-09-12 with total page 351 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Modelling of Nanoparticles highlights recent advances in the power and versatility of computational modelling, experimental techniques, and how new progress has opened the door to a more detailed and comprehensive understanding of the world of nanomaterials. Nanoparticles, having dimensions of 100 nanometers or less, are increasingly being used in applications in medicine, materials and manufacturing, and energy. Spanning the smallest sub-nanometer nanoclusters to nanocrystals with diameters of 10s of nanometers, this book provides a state-of-the-art overview on how computational modelling can provide, often otherwise unobtainable, insights into nanoparticulate structure and properties. This comprehensive, single resource is ideal for researchers who want to start/improve their nanoparticle modelling efforts, learn what can be (and what cannot) achieved with computational modelling, and understand more clearly the value and details of computational modelling efforts in their area of research. Explores how computational modelling can be successfully applied at the nanoscale level Includes techniques for the computation modelling of different types of nanoclusters, including nanoalloy clusters, fullerines and Ligated and/or solvated nanoclusters Offers complete coverage of the use of computational modelling at the nanoscale, from characterization and processing, to applications
Download or read book ZnO and TiO2 Based Nanostructures written by Andrea Lamberti and published by MDPI. This book was released on 2018-10-15 with total page 381 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a printed edition of the Special Issue "ZnO and TiO2 Based Nanostructures" that was published in Nanomaterials
Download or read book Theoretical Modeling of Inorganic Nanostructures written by R. A. Evarestov and published by Springer Nature. This book was released on 2020-06-10 with total page 865 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book summarizes the state of the art in the theoretical modeling of inorganic nanostructures. Extending the first edition, published in 2015, it presents applications to new nanostructured materials and theoretical explanations of recently discovered optical and thermodynamic properties of known nanomaterials. It discusses the developments in theoretical modeling of nanostructures, describing fundamental approaches such as symmetry analysis and applied calculation methods. The book also examines the theoretical aspects of many thermodynamic and the optical properties of nanostructures. The new edition includes additional descriptions of the theoretical modeling of nanostructures in novel materials such as the V2O5 binary oxide, ZnS, CdS, MoSSe and SnS2.
Download or read book Preparation of Atomically Flat Rutile TiO2 001 Surfaces for Oxide Film Growth written by and published by . This book was released on 2016 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The availability of low-index rutile TiO2 single crystal substrates with atomically flat surfaces is essential for enabling epitaxialgrowth of rutile transition metal oxide films. The high surface energy of the rutile (001) surface often leads to surface faceting, which precludes the sputter and annealing treatment commonly used for the preparation of clean and atomically flat TiO2(110) substrate surfaces. In this work, we reveal that stable and atomically flat rutile TiO2(001) surfaces can be prepared with an atomically ordered reconstructedsurface already during a furnace annealing treatment in air. We tentatively ascribe this result to the decrease in surface energy associated with the surface reconstruction, which removes the driving force for faceting. Despite the narrow temperature window where this morphology can initially be formed, we demonstrate that it persists in homoepitaxialgrowth of TiO2(001) thin films. The stabilization of surface reconstructions that prevent faceting of high-surface-energy crystal faces may offer a promising avenue towards the realization of a wider range of high quality epitaxial transition metal oxide heterostructures.
Download or read book Computer Modelling of the Rutile TiO2 and VO2 Structure written by Christian Mark Smith and published by . This book was released on 1994 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Reactive Sputter Deposition written by Diederik Depla and published by Springer Science & Business Media. This book was released on 2008-06-24 with total page 584 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this valuable work, all aspects of the reactive magnetron sputtering process, from the discharge up to the resulting thin film growth, are described in detail, allowing the reader to understand the complete process. Hence, this book gives necessary information for those who want to start with reactive magnetron sputtering, understand and investigate the technique, control their sputtering process and tune their existing process, obtaining the desired thin films.
Download or read book TiO2 Nanoparticles written by Aiguo Wu and published by John Wiley & Sons. This book was released on 2020-06-02 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: A unique book that summarizes the properties, toxicology, and biomedical applications of TiO2-based nanoparticles Nanotechnology is becoming increasingly important for products used in our daily lives. Nanometer-sized titanium dioxide (TiO2) are widely used in industry for different purposes, such as painting, sunscreen, printing, cosmetics, biomedicine, and so on. This book summarizes the advances of TiO2 based nanobiotechnology and nanomedicine, covering materials properties, toxicological research, and biomedical application, such as antibacter, biosensing, and cancer theranostics. It uniquely integrates the TiO2 applications from physical properties, toxicology to various biomedical applications, and includes black TiO2 based cancer theranostics. Beginning with a comprehensive introduction to the properties and applications of nanoparticles, TiO2 Nanoparticles: Applications in Nanobiotechnology, Theranostics and Nanomedicine offers chapters on: Toxicity of TiO2 Nanoparticles; Antibacterial Applications of TiO2 Nanoparticles; Surface Enhanced Raman Spectrum of TiO2 Nanoparticle for Biosensing (TiO2 Nanoparticle Served as SERS Sensing Substrate); TiO2 as Inorganic Photosensitizer for Photodynamic Therapy; Cancer Theranostics of Black TiO2 Nanoparticles; and Neurodegenerative Disease Diagnostics and Therapy of TiO2-Based Nanoparticles. This title: -Blends the physical properties, toxicology of TiO2 nanoparticles to the many biomedical applications -Includes black TiO2 based cancer theranostics in its coverage -Appeals to a broad audience of researchers in academia and industry working on nanomaterials-based biosensing, drug delivery, nanomedicine TiO2 Nanoparticles: Applications in Nanobiotechnology, Theranostics and Nanomedicine is an ideal book for medicinal chemists, analytical chemists, biochemists, materials scientists, toxicologists, and those in the pharmaceutical industry.
Download or read book Hydrothermal Crystal Growth of the Rutile Structure Oxides TiO2 GeO2 and SnO2 written by Martin Lavell Harvill and published by . This book was released on 1977 with total page 204 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Quantum Chemistry of Solids written by Robert A. Evarestov and published by Springer Science & Business Media. This book was released on 2007-08-16 with total page 559 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of wave-function-based, density-based (DFT) and hybrid hamiltonians. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties.
Download or read book Mesocrystals and Nonclassical Crystallization written by Helmut Cöelfen and published by John Wiley & Sons. This book was released on 2008-07-31 with total page 288 pages. Available in PDF, EPUB and Kindle. Book excerpt: Through both explanation and discussion, this title presents a complete review into mesocrystals, and accurately describes this relatively new study of established materials. This book also provides an introduction to other areas of crystallisation including self-assembly, classical crystallisation and colloidal crystals. Key features: Description of crystals as well as their formation processes and ways to modify them. Examines new ways towards the design of new materials and aids comprehension of the building principles of biominerals. Helps to explain many unusual observations made in the study of crystallisation. Written by the professionals in this subject ‘Mesocrystals: New Self-Assembled Structures’ outlines the future potential of this topic within a variety of disciplines including engineering science, physics and chemistry, making it a versatile and valuable text.
