First-principles Calculations of Conductivity in Transparent Semiconducting Oxides PDF Download
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Author: Joel Basile Varley
Publisher:
ISBN: 9781124886015
Category :
Languages : en
Pages : 193
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Book Description
Finally, we apply our acquired expertise to the issue of reducing the absorption edge of another wide-band-gap semiconducting oxide, TiO2, which is widely used for photocatalysis. Our conclusions resolve long-standing questions on the properties of N-doped titania, suggesting another application of acceptor doping in TCO materials.
Author: Joel Basile Varley
Publisher:
ISBN: 9781124886015
Category :
Languages : en
Pages : 193
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Book Description
Finally, we apply our acquired expertise to the issue of reducing the absorption edge of another wide-band-gap semiconducting oxide, TiO2, which is widely used for photocatalysis. Our conclusions resolve long-standing questions on the properties of N-doped titania, suggesting another application of acceptor doping in TCO materials.
Author: Zbigniew Galazka
Publisher: CRC Press
ISBN: 1000067165
Category : Science
Languages : en
Pages : 669
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Book Description
This book discusses various aspects of different bulk TSO single crystals in terms of thermodynamics; bulk crystal growth using diverse techniques involving gas phase, solution, and melt; and the resulting crystal size, appearance, and structural quality as well as the fundamental properties that were gathered from bulk single crystals. It presents experimental results accompanied by theoretical results, such as band structure and native defects. Combinations of various bulk single crystals along with their properties show great promise in practical device functionality and fabrication. Many TSO-based devices have already been demonstrated in several technical areas, including electronics, optoelectronics, and photovoltaics as well as sensing devices. The book is the first of its kind that brings together a variety of bulk single crystals of scientifically and technically important TSOs along with their properties, which may result in novel devices with unique functionalities.
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 57
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Book Description
Density-functional theory calculations, ab-initio molecular dynamics, and the Kubo-Greenwood formula are applied to predict electrical conductivity in Ta2Ox (0 ≤ x ≤ 5) as a function of composition, phase, and temperature, where additional focus is given to various oxidation states of the O monovacancy (VOn; n=0,1+,2+). Our calculations of DC conductivity at 300K agree well with experimental measurements taken on Ta2Ox thin films and bulk Ta2O5 powder-sintered pellets, although simulation accuracy can be improved for the most insulating, stoichiometric compositions. Our conductivity calculations and further interrogation of the O-deficient Ta2O5 electronic structure provide further theoretical basis to substantiate VO0 as a donor dopant in Ta2O5 and other metal oxides. Furthermore, this dopant-like behavior appears specific to neutral VO cases in both Ta2O5 and TiO2 and was not observed in other oxidation states. This suggests that reduction and oxidation reactions may effectively act as donor activation and deactivation mechanisms, respectively, for VO0 in transition metal oxides.
Author: James A. Shook
Publisher:
ISBN:
Category : Metal oxide semiconductors
Languages : en
Pages : 266
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Book Description
The need for well understood, commercially available p-type transparent conducting oxides for incorporation into basic transparent semiconducting devices alongside their already well understood and available n-type counterparts for application in technologies such as solar cells and capacitive touchscreens motivates this first principles study on the effects of Cu and O vacancies and Mg doping on the intrinsically poor p-type character of CuAlO2, AgAlO2, CuCrO2, and AgCrO2. Density functional theory based calculations using the projector augmented-wave functions along with the generalized gradient approximation to the exchange and correlation energy as implemented by the Vienna Ab Initio Simulation Package are used to study the total crystal energy of the three known polymorphs of CuAlO2 and AgAlO2 in order to determine the most stable polymorph in the ground state. Additionally, three simple magnetic configurations are considered for CuCrO2 and AgCrO2 in the context of total energy of the ground state for the purpose of choosing a specific polymorph and magnetic configuration to be the framework within which the doped and defect systems will be studied. Different functional approaches to the exchange and correlation energies are also considered in order to accurately reproduce the structural properties and the band gap. The 2H delafossite polymorph is determined to be one of the most stable polymorphs and is the focus of this work as it is the least studied of the delafossites. The simple antiferromagnetic configuration is chosen to model magnetic effects in CuCrO2 and AgCrO2 due to it having one of the lowest ground state total energies and also containing the most semiconductor like behavior of the magnetic configurations considered. A 2x2x2 supercell scheme is employed to model 6.25% Cu and Ag vacancies, 3.13% O vacancies, and 6.25% Mg-doping replacing Al and Cr, from which structural properties, electronic properties, hole effective masses, and optical properties are obtained and compared to the pristine crystal in order to offer predictions on the effectiveness of the mentioned native defects and dopant on increasing the conductivity and maintaining transparency in all transparent conducting oxides studied in this work. Comparisons between the results obtained in this work and previous experimental and other theoretical results are made, when available. Many of the properties predicted here are immediately testable via experimentation.
Author: Antonio Facchetti
Publisher: John Wiley & Sons
ISBN: 9780470710593
Category : Technology & Engineering
Languages : en
Pages : 470
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Book Description
The challenge for producing “invisible” electronic circuitry and opto-electronic devices is that the transistor materials must be transparent to visible light yet have good carrier mobilities. This requires a special class of materials having “contra-indicated properties” because from the band structure point of view, the combination of transparency and conductivity is contradictory. Structured to strike a balance between introductory and advanced topics, this monograph juxtaposes fundamental science and technology / application issues, and essential materials characteristics versus device architecture and practical applications. The first section is devoted to fundamental materials compositions and their properties, including transparent conducting oxides, transparent oxide semiconductors, p-type wide-band-gap semiconductors, and single-wall carbon nanotubes. The second section deals with transparent electronic devices including thin-film transistors, photovoltaic cells, integrated electronic circuits, displays, sensors, solar cells, and electro-optic devices. Describing scientific fundamentals and recent breakthroughs such as the first “invisible” transistor, Transparent Electronics: From Synthesis to Applications brings together world renowned experts from both academia, national laboratories, and industry.
Author: Nicolae Barsan
Publisher: Elsevier
ISBN: 0128112255
Category : Technology & Engineering
Languages : en
Pages : 295
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Book Description
Gas Sensors Based on Conducting Metal Oxides: Basic Understanding, Technology and Applications focuses on two distinct types of gas sensors based on conducting metal oxides. Ion conduction, applied in so-called solid-state electrolytic sensors for one, and electronic conduction used in semiconductivity gas sensors for the other. The well-known ?–probe, a key component to optimize combustion in car engines, is an example of the former type, and the in-cabin car air-quality control SnO2 and WO2 sensor array stands for the semiconductivity type. Chapters cover basic aspects of functioning principles and describe the technologies and challenges of present and future sensors. Provides reader background and context on sensors, principles, fabrication and applications Includes chapters on specific technological applications, such as exhaust sensors, environmental sensors, explosive gases alarms and more Presents a structured presentation that allows for quick reference of vital information
Author: Hemant Dixit
Publisher:
ISBN:
Category :
Languages : en
Pages : 172
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Book Description
Author: Mohamed Henini
Publisher: Newnes
ISBN: 0123918596
Category : Technology & Engineering
Languages : en
Pages : 745
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Book Description
This multi-contributor handbook discusses Molecular Beam Epitaxy (MBE), an epitaxial deposition technique which involves laying down layers of materials with atomic thicknesses on to substrates. It summarizes MBE research and application in epitaxial growth with close discussion and a ‘how to’ on processing molecular or atomic beams that occur on a surface of a heated crystalline substrate in a vacuum.MBE has expanded in importance over the past thirty years (in terms of unique authors, papers and conferences) from a pure research domain into commercial applications (prototype device structures and more at the advanced research stage). MBE is important because it enables new device phenomena and facilitates the production of multiple layered structures with extremely fine dimensional and compositional control. The techniques can be deployed wherever precise thin-film devices with enhanced and unique properties for computing, optics or photonics are required. This book covers the advances made by MBE both in research and mass production of electronic and optoelectronic devices. It includes new semiconductor materials, new device structures which are commercially available, and many more which are at the advanced research stage. Condenses fundamental science of MBE into a modern reference, speeding up literature review Discusses new materials, novel applications and new device structures, grounding current commercial applications with modern understanding in industry and research Coverage of MBE as mass production epitaxial technology enhances processing efficiency and throughput for semiconductor industry and nanostructured semiconductor materials research community
Author: David S. Ginley
Publisher: Springer Science & Business Media
ISBN: 1441916385
Category : Technology & Engineering
Languages : en
Pages : 537
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Book Description
Transparent conducting materials are key elements in a wide variety of current technologies including flat panel displays, photovoltaics, organic, low-e windows and electrochromics. The needs for new and improved materials is pressing, because the existing materials do not have the performance levels to meet the ever- increasing demand, and because some of the current materials used may not be viable in the future. In addition, the field of transparent conductors has gone through dramatic changes in the last 5-7 years with new materials being identified, new applications and new people in the field. “Handbook of Transparent Conductors” presents transparent conductors in a historical perspective, provides current applications as well as insights into the future of the devices. It is a comprehensive reference, and represents the most current resource on the subject.
Author: Audrius Alkauskas
Publisher: John Wiley & Sons
ISBN: 3527638539
Category : Science
Languages : en
Pages : 374
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Book Description
This book investigates the possible ways of improvement by applying more sophisticated electronic structure methods as well as corrections and alternatives to the supercell model. In particular, the merits of hybrid and screened functionals, as well as of the +U methods are assessed in comparison to various perturbative and Quantum Monte Carlo many body theories. The inclusion of excitonic effects is also discussed by way of solving the Bethe-Salpeter equation or by using time-dependent DFT, based on GW or hybrid functional calculations. Particular attention is paid to overcome the side effects connected to finite size modeling. The editors are well known authorities in this field, and very knowledgeable of past developments as well as current advances. In turn, they have selected respected scientists as chapter authors to provide an expert view of the latest advances. The result is a clear overview of the connections and boundaries between these methods, as well as the broad criteria determining the choice between them for a given problem. Readers will find various correction schemes for the supercell model, a description of alternatives by applying embedding techniques, as well as algorithmic improvements allowing the treatment of an ever larger number of atoms at a high level of sophistication.
