First Principles Study on the Effects of Vacancies and Mg Doping on the Physical Properties of CuAlO2, AgAlO2, CuCrO2, and AgCrO2 Transparent Conductor Oxides PDF Download
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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: James A. Shook
Publisher:
ISBN:
Category : Metal oxide semiconductors
Languages : en
Pages : 266
Get Book Here
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: 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: Ali Reza Kamali
Publisher: Springer Nature
ISBN: 9811523738
Category : Technology & Engineering
Languages : en
Pages : 162
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Book Description
This book focuses on the possible interactions that might occur between carbon materials and molten salts, and discusses the mechanisms involved in detail, highlighting possible future developments in the field. Carbon materials can be exposed to molten salts in various technologically important applications, such as in molten salt-nuclear reactors and aluminum production electrolysis cells. As such, numerous studies have investigated the possible interactions between carbon and molten salts. In addition, various interesting carbon nanostructures have recently been produced in molten salts, including carbon nanotubes, graphene and nanodiamonds with a number of attractive applications. With abundant images and graphs supporting the discussion, this book appeals to researchers working in the field of carbon nanostructures, carbon capture and conversion, nuclear reactors, energy storage, molten salts and related areas of science and technology.
