Point Defect Incorporation During Diamond Chemical Vapor Deposition
Point Defect Incorporation During Diamond Chemical Vapor Deposition

Author:

Publisher:

Published: 1999

Total Pages: 28

ISBN-13:

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The incorporation of vacancies, H atoms, and sp2 bond defects into single-crystal homoepitaxial (100)(2x1)- and(111)-oriented CVD diamond was simulated by atomic-scale kinetic Monte Carlo. Simulations were performed for substrate temperatures from 600 C to 1200 C with 0.4% CH4 in the feed gas, and for 0.4% to 7% CH4 feeds with a substrate temperature of 800 C. The concentrations of incorporated H atoms increase with increasing substrate temperature and feed gas composition, and sp2 bond trapping increases with increasing feed gas composition. Vacancy concentrations are low under all conditions. The ratio of growth rate to H atom concentration is highest around 800-900 C, and the growth rate to sp2 ratio is maximum around 1% CH4, suggesting that these conditions are ideal for economical diamond growth under the simulated conditions.

Etching Effects During the Chemical Vapor Deposition of (100) Diamond
Etching Effects During the Chemical Vapor Deposition of (100) Diamond

Author:

Publisher:

Published: 1999

Total Pages: 30

ISBN-13:

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Current theories of CVD growth on (100) diamond are unable to account for the numerous experimental observations of slow-growing, locally smooth (100)(2x1) films. In this paper they use quantum mechanical calculations of diamond surface thermochemistry and atomic-scale kinetic Monte Carlo simulations of deposition to investigate the efficacy of preferential etching as a mechanism that can help to reconcile this discrepancy. This etching mechanism allows for the removal of undercoordinated carbon atoms from the diamond surface. In the absence of etching, simulated growth on the (100)(2x1) surface is faster than growth on the (110) and (111) surfaces, and the (100) surface is atomically rough. When etching is included in the simulations, the (100) growth rates decrease to values near those observed experimentally, while the rates of growth on the other surfaces remain largely unaffected and similar to those observed experimentally. In addition, the etching mechanism promotes the growth of smooth (100) surface regions in agreement with numerous scanning probe studies.

Introduction to Computational Materials Science
Introduction to Computational Materials Science

Author: Richard LeSar

Publisher: Cambridge University Press

Published: 2013-03-28

Total Pages: 429

ISBN-13: 1107328144

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Emphasising essential methods and universal principles, this textbook provides everything students need to understand the basics of simulating materials behaviour. All the key topics are covered from electronic structure methods to microstructural evolution, appendices provide crucial background material, and a wealth of practical resources are available online to complete the teaching package. Modelling is examined at a broad range of scales, from the atomic to the mesoscale, providing students with a solid foundation for future study and research. Detailed, accessible explanations of the fundamental equations underpinning materials modelling are presented, including a full chapter summarising essential mathematical background. Extensive appendices, including essential background on classical and quantum mechanics, electrostatics, statistical thermodynamics and linear elasticity, provide the background necessary to fully engage with the fundamentals of computational modelling. Exercises, worked examples, computer codes and discussions of practical implementations methods are all provided online giving students the hands-on experience they need.

Molecular Modeling and Theory in Chemical Engineering
Molecular Modeling and Theory in Chemical Engineering

Author: James Wei

Publisher: Elsevier

Published: 2001-12-18

Total Pages: 508

ISBN-13: 0080488269

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In recent years chemical engineers have become increasingly involved in the design and synthesis of new materials and products as well as the development of biological processes and biomaterials. Such applications often demand that product properties be controlled with precision. Molecular modeling, simulating chemical and molecular structures or processes by computer, aids scientists in this endeavor. Volume 28 of Advances in Chemical Engineering presents discussions of theoretical and computational methods as well as their applications to specific technologies.

Predictive Simulation of Semiconductor Processing
Predictive Simulation of Semiconductor Processing

Author: Jarek Dabrowski

Publisher: Springer Science & Business Media

Published: 2013-03-09

Total Pages: 505

ISBN-13: 3662094320

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Predictive Simulation of Semiconductor Processing enables researchers and developers to extend the scaling range of semiconductor devices beyond the parameter range of empirical research. It requires a thorough understanding of the basic mechanisms employed in device fabrication, such as diffusion, ion implantation, epitaxy, defect formation and annealing, and contamination. This book presents an in-depth discussion of our current understanding of key processes and identifies areas that require further work in order to achieve the goal of a comprehensive, predictive process simulation tool.

Reviews in Computational Chemistry, Volume 28
Reviews in Computational Chemistry, Volume 28

Author: Abby L. Parrill

Publisher: John Wiley & Sons

Published: 2015-04-27

Total Pages: 570

ISBN-13: 1118407776

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The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered around molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 28 include: Free-energy Calculations with Metadynamics Polarizable Force Fields for Biomolecular Modeling Modeling Protein Folding Pathways Assessing Structural Predictions of Protein-Protein Recognition Kinetic Monte Carlo Simulation of Electrochemical Systems Reactivity and Dynamics at Liquid Interfaces

CVD Diamond for Electronic Devices and Sensors
CVD Diamond for Electronic Devices and Sensors

Author: Ricardo S. Sussmann

Publisher: John Wiley & Sons

Published: 2009-01-09

Total Pages: 596

ISBN-13: 9780470740361

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Synthetic diamond is diamond produced by using chemical or physical processes. Like naturally occurring diamond it is composed of a three-dimensional carbon crystal. Due to its extreme physical properties, synthetic diamond is used in many industrial applications, such as drill bits and scratch-proof coatings, and has the potential to be used in many new application areas A brand new title from the respected Wiley Materials for Electronic and Optoelectronic Applications series, this title is the most up-to-date resource for diamond specialists. Beginning with an introduction to the properties of diamond, defects, impurities and the growth of CVD diamond with its imminent commercial impact, the remainder of the book comprises six sections: introduction, radiation sensors, active electronic devices, biosensors, MEMs and electrochemistry. Subsequent chapters cover the diverse areas in which diamond applications are having an impact including electronics, sensors and actuators and medicine.