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Characterization Of Surface Diffusion And Adatom Hopping Of Single Crystal Silicon Surfaces Using Density Functional Inspired Molecular Dynamics Simulation
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Book Synopsis Characterization of Surface Diffusion and Adatom Hopping of Single Crystal Silicon Surfaces Using "density-functional" Inspired Molecular Dynamics Simulation by : Sweta Goel
Download or read book Characterization of Surface Diffusion and Adatom Hopping of Single Crystal Silicon Surfaces Using "density-functional" Inspired Molecular Dynamics Simulation written by Sweta Goel and published by . This book was released on 1998 with total page 2 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Molecular Dynamics Simulation of Surface Diffusion of Silicon and Hydrogen on Single Crystal Silicon Surfaces by : Sweta Goel
Download or read book Molecular Dynamics Simulation of Surface Diffusion of Silicon and Hydrogen on Single Crystal Silicon Surfaces written by Sweta Goel and published by . This book was released on 1999 with total page 3 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Silicon Surfaces and Formation of Interfaces by : Jarek Dabrowski
Download or read book Silicon Surfaces and Formation of Interfaces written by Jarek Dabrowski and published by World Scientific. This book was released on 2000 with total page 580 pages. Available in PDF, EPUB and Kindle. Book excerpt: Silicon, the basic material for a multibillion-dollar industry, is the most widely researched and applied semiconductor, and its surfaces are the most thoroughly studied of all semiconductor surfaces. Silicon Surfaces and Formation of Interfaces may be used as an introduction to graduate-level physics and chemical physics. Moreover, it gives a specialized and comprehensive description of the most common faces of silicon crystals as well as their interaction with adsorbates and overlayers. This knowledge is presented in a systematic and easy-to-follow way. Discussion of each system is preceded by a brief overview which categorizes the features and physical mechanisms before the details are presented. The literature is easily available, and the references am numerous and organized in tables, allowing a search without the need to browse through the text. Though this volume focuses on a scientific understanding of physics on the atomistic and mesoscopic levels, it also highlights existing and potential links between basic research in surface science and applications in the silicon industry. It will be valuable to anyone writing a paper, thesis, or proposal in the field of silicon surfaces.
Book Synopsis Dynamic Surface Phenomena by : Paul Joos
Download or read book Dynamic Surface Phenomena written by Paul Joos and published by VSP. This book was released on 1999-06 with total page 378 pages. Available in PDF, EPUB and Kindle. Book excerpt: This monograph provides a comprehensive introduction into the fast developing research field of dynamic processes at liquid/gas and liquid/liquid interfaces to postgraduate students, scientists and engineers interested in the fundamentals of non-equilibrium interfacial properties. It also addresses to some extent application fields, such as foams and emulsions. Theory and experiments on dynamic adsorption layers are considered systematically and discussed with respect to processes at interfaces. It is both an introduction for beginners in the present field as well as a systematic preparation of a vast range of the current scientific investigations generalised, together with accumulated knowledge for those already being an insider. It is the first extensive review available on the subject of dynamics of adsorption and gives a general summary of the current state of adsorption kinetics theory and experiments. The book also reviews recent progress in new-designed set-ups and improved and generalised known methods for studying interfacial relaxations.
Book Synopsis Diffusivity in Silicon 1953 to 2009 by : David J. Fisher
Download or read book Diffusivity in Silicon 1953 to 2009 written by David J. Fisher and published by Trans Tech Publications Ltd. This book was released on 2010-04-21 with total page 230 pages. Available in PDF, EPUB and Kindle. Book excerpt: This work is essentially an update of previous compilations of information on the diffusivity of elements in semiconductor-grade silicon. It subsumes the data contained in B.L.Sharmas monograph on Diffusion in Semiconductors (Trans Tech Publications, 1970), plus the data contained in Diffusion and Defect Data (Diffusion in Silicon) Volume 45 (1986), Defect and Diffusion Forum (Diffusion in Silicon - 10 years of Research) Volumes 153-155 (1998), Defect and Diffusion Forum (Diffusion in Silicon - a Seven-Year Retrospective) Volume 241 (2005) and the latest data from recent Semiconductor Retrospectives: Defect and Diffusion Forum, Volumes 245-246, Volumes 261-262, Volume 272 and Volume 282. In addition, the resultant 400 items of data were analysed in the hope of finding some unifying correlation. It was indeed found that all of the points (each the average of many independent measurements) seemed to fall on a number of distinct straight lines passing through the origin of a plot of activation energy versus atomic radius. However, it remained unclear how these correlations could be explained.
Book Synopsis High Temperature Structure Formation and Surface Diffusion of Silver on Silicon Surfaces by : Dirk Wall
Download or read book High Temperature Structure Formation and Surface Diffusion of Silver on Silicon Surfaces written by Dirk Wall and published by Cuvillier Verlag. This book was released on 2012-11-21 with total page 240 pages. Available in PDF, EPUB and Kindle. Book excerpt: Kurzbeschreibung Die vorliegende Arbeit beschäftigt sich mit Oberflächendiffusion und Strukturbildung an Oberflächen, speziell im Fall Silber auf Silizium. Unterschiedliche Methoden werden kombiniert um Si(001) und Si(111) Oberflächen als auch dazwischen liegende Orientierungen zu untersuchen. niedrigenergetische Elektronenmikroskopie (LEEM) und photoemissions Elektronenmikroskopie (PEEM) wurden verwendet um die Wachstumsdynamik und den Einfluss von Oberflächendiffusion auf die Strukturbildung an Oberflächen unter Ultrahochvakuum (UHV) Bedingungen zu untersuchen. Es wurden ein- und multi-kristalline Ag Inseln und selbstorganisierte Ag Drähte auf unterschiedlichen Si Oberflächen untersucht. Hierfür wurde Ag bei hohen Temperaturen auf Oberflächen aufgebracht, wobei die meisten Untersuchungen in-situ erfolgten. Die Struktur der Ag Inseln und Drähte und deren Orientierung zum Substrat wurde hauptsächlich mit niederenergetischer Elektronenbeugung an kleinen Bereichen (µ-LEED), hochauflösender niederenergetischer Elektronenbeugung (SPA-LEED) und Rasterelektronenmikroskopie (SEM) untersucht. Für die SEM Untersuchungen wurden die präparierten Proben aus dem UHV entnommen um sie in ein SEM zu transferieren und eine statistisch bessere Aussagekraft zu erreichen. Ag(001) und Ag(111) Inseln wurden bei Temperaturen von bis zu 700°C gewachsen. Mit steigender Wachstumstemperatur verändert sich die überwiegende Form der Inseln von hexagonal zu dreieckig. Die relative Drehung zum Substrat wurde Untersucht und mit einem modifizierten gitter-koinzidenz Modell (CSL) verglichen. Der Vergleich zeigt eine ausgesprochen gute Übereinstimmung der experimentellen Daten mit der Theorie, bei der praktisch alle Drehwinkel erklärt werden. Oberflächendiffusionsfelder wurden beim thermischen Zerfall und während der Desorption von Silberinseln untersucht. Um die Inseln bilden sich ein oder mehrere konzentrische rekonstruktionsbedingte Zonen. Ein einfaches kontinuum Diffusionsmodell zur Erklärung des Zerfallsmechanismus wird vorgestellt. Das Modell beinhaltet ein bereits zuvor präsentiertes Modell als einen Spezialfall und wurde in Zusammenarbeit mit J. Krug und I. Lohmar an der Universität zu Köln entwickelt. Unterschiedlichste Diffusionsparameter können mit diesem Modell bestimmt werden und stimmen sehr gut mit Literaturvergleichswerten überein. Der Zerfall der Inseln auf vizinalen Oberflächen kann nicht mehr mit diesem Modell erklärt werden, da eine Anisotropie auftritt, die die Rotationssymmetrie aufhebt. SPA-LEED Resultate zur Multistufenbildung und Facettierung sowie numerische Simulationen werden hinzugezogen und können mit Hilfe eines in der Literatur bekannten Modells praktisch alle experimentellen Daten erklären und so ein fast all-umfassendes Verständnis der Ursachen der Anisotropie erzeugen. Die Ergebnisse werden auch auf Ergebnisse zu Indium auf vizinalem Silizium angewendet und können auch hier die Überraschende Isotropie erklären. Außer den Inseln bilden sich auf Si(001) auch noch Drähte. Das Wachstum dieser Drähte wurde untersucht um eine Diskussion in der Literatur über die Ursache der Drahtbildung aufzuklären. Einkristalline Drähte wurden auf sehr genau orientiertem Si(001) und auf vizinalen Flächen präpariert. Alle Drähte orientieren sich entlang einer der beiden Hauptsymmetrierichtungen der Oberfläche. Ihr Wachstum ist thermisch aktiviert und erstaunlicherweise unabhängig von der Fehlneigung. Dennoch richten sich die Drähte mit zunehmender Fehlneigung und damit Stufendichte parallel zu den Stufenkanten aus. Die Resultate können jedoch die Diskussion ob Diffusionsanisotropie oder Verspannung die Ursache für das Drahtwachstum sind nicht aufklären, da diese zu stark ineinander überkoppeln. Dennoch kommen wir zu dem Entschluss, dass die Drahtausrichtung durch die zunehmende Diffusionsanisotropie verursacht wird. Description The present work deals with surface diffusion and structure formation, mainly for the case of Silver on Silicon surfaces. Various techniques are combined to investigate flat and vicinal surfaces oriented in the Si(001) and Si(111) directions as well as intermediate orientations. Low energy electron microscopy (LEEM) and photoemission electron microscopy (PEEM) were used to study the growth dynamics and diffusion involved in structure formation in ultrahigh vacuum (UHV) conditions. The investigated structure formation deals with single- and multi-crystalline Ag islands and self-organized Ag wires on various Si surfaces. Ag was deposited at elevated temperatures, while the investigations were mainly carried out in-situ. The structure of the grown Ag islands and wires was investigated with either small area low energy electron diffraction (µ-LEED), spot profile analyzing-low energy electron diffraction (SPA-LEED), or scanning electron microscopy (SEM). The SEM investigations were the only investigations, where the sample was extracted from the UHV and were carried out to improve the statistical significance of the data. Ag(001) and Ag(111) islands were grown at elevated temperatures of up to 700°C. With increasing growth temperature, the shape of the islands transformed from hexagonally shaped to triangular. The relative rotation to the substrate was investigated and compared to a modified coincidence site lattice approach (CSL) which agreed very well with the experimental results. Practically all of the significant rotation angles could be explained by the CSL model. Surface diffusion fields were investigated during the decay of islands in the process of desorption. These islands are surrounded by one or several concentric adsorbate induced reconstruction zones. A simple continuum diffusion model is presented, explaining the decay mechanism. The model contains a previously presented model as a special case and was developed in collaboration with J. Krug and I. Lohmar at the University of Cologne. Several diffusion parameters are extracted from the model and are in excellent agreement with values in literature. The decay of Ag islands on vicinal Si substrates no longer yields concentric circular zones, but the zones become anisotropic, and the model can no longer be applied due to the no lack of rotational symmetry. A model from the literature is used to explain the data in combination with SPA-LEED results on multi-step formation and faceting and numerical simulations. Only a combination of all these techniques is capable of a thorough and all-embracing explanation of surface diffusion. The results are compared to the system of Indium on vicinal Si(001) surfaces. Here, in contrast to Ag on vicinal Si(001), no anisotropy is found and the drawn picture can also explain the surprising diffusion isotropy. Among the islands that were used for the diffusion investigations, on Si(001), wires form. The growth of these single crystalline wires was investigated and an attempt has been taken to clear an ongoing discussion about the cause of the wire formation. The single crystalline wires were grown on flat and vicinal Si(001) surfaces. All wires align to one of the two principal directions of the substrate. Their growth is thermally activated and surprisingly independent of the substrate vicinality. The wires align with the step edges as the sample vicinality and with it the step density is increased. The results cannot lead to a clear decision on which of the discussed phenomena diffusion anisotropy or strain are the cause for self-organized wire formation on vicinal Si(001) surfaces. We can, however, come to the conclusion, that the wire alignment is much more closely linked to the diffusion anisotropy than the formation itself. We therefore state, that the diffusion anisotropy is a possible cause for the wire alignment, restricting the wire growth to one of the possible two directions with increasing diffusion anisotropy.
Book Synopsis Molecular Dynamics Simulations of Si Binding and Diffusion on the Native and Thermal Silicon Oxide Surfaces by : Saketh Bharadwaja
Download or read book Molecular Dynamics Simulations of Si Binding and Diffusion on the Native and Thermal Silicon Oxide Surfaces written by Saketh Bharadwaja and published by . This book was released on 2012 with total page 103 pages. Available in PDF, EPUB and Kindle. Book excerpt: Amorphous silicon (a-Si) thin-film solar cells grown via plasma-enhanced chemical vapor deposition (PECVD) are of significant technological interest. As a result, there is significant interest in understanding the physical processes which control the a-Si thin-film structure and morphology. In particular, since the early stages of a-Si growth on the silicon oxide substrate play a key role in determining the subsequent evolution, it is important to obtain a better understanding of this stage of a-Si growth. The key objectives of the work presented in this thesis are to obtain a better understanding of the structure and morphology of the silicon-oxide substrate used in a-Si growth via PECVD as well as of the key processes of Si diffusion on the substrate which control the nucleation of a-Si islands. In particular, motivated by experimental and simulation results, we have carried out molecular dynamics simulations of the formation of a thermal silicon oxide substrate (corresponding to oxide formation at high-temperature) as well as of the room-temperature oxidation of "native" silicon oxide thin-films. In addition, for the case of a native silicon oxide surface, we have studied the binding energies, binding sites, and diffusion barriers for Si diffusion in order to gain insight into the critical length-scales for a-Si island formation. In the case of thermal silicon oxide formed at high temperature, our molecular dynamics simulations were carried out using an effective Munetoh potential which takes into account the "average" charge transfer as well as bond angles and energies. In this case, due to the relatively high temperature the surface was found to be extremely rough and highly disordered, while the thin-film structure was found to be amorphous. In contrast, in our simulations of the formation of native silicon oxide thin-films at room temperature, a more sophisticated ReaxFF potential was used which properly takes into account the effects of O2 molecular dissociation and rebinding at the surface, as well as the long-range Coulomb interaction and local charge-transfer. We have also studied the binding and diffusion of Si atoms for this case in order to try to explain recent experiments and simulations in which it was shown that 3D a-Si islands with a typical island diameter of approximately 30 A are formed in the early stages of growth. For the case of native silicon-oxide our results for the oxygen penetration profile and surface roughness were found to be in good qualitative agreement with experiments. Our results also indicate that while the typical binding energies for Si adatoms on the SiO2 surface are significantly lower than for Si/Si(100), due to the disordered structure of the surface the barriers for diffusion are typically significantly higher. As a result, at the deposition temperature of 200oC used in low-temperature PECVD, these sites may act like "trapping sites" for deposited Si atoms. We note that these results are consistent with recent experiments on the relaxation of SiO2 microstructures at high temperatures. However, they also imply that the characteristic length-scale for 3D islands in the early stages of a-Si growth via PECVD cannot be explained by a combination of homogenous diffusion and a critical island-size, as is typically found in epitaxial growth.
Book Synopsis Studies of Surface Diffusion and Chemical Reactions on Clean and Chemically-modified Single Crystal Metal Surfaces Using Laser-induced Thermal Desorption by : John L. Brand
Download or read book Studies of Surface Diffusion and Chemical Reactions on Clean and Chemically-modified Single Crystal Metal Surfaces Using Laser-induced Thermal Desorption written by John L. Brand and published by . This book was released on 1989 with total page 462 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Experimental and Theoretical Studies of Diffusion on Single-crystal Surfaces by : Chi Ho Mak
Download or read book Experimental and Theoretical Studies of Diffusion on Single-crystal Surfaces written by Chi Ho Mak and published by . This book was released on 1988 with total page 586 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Effects of Surface Chemistry on Tribological Properties of Silicon Based Materials by :
Download or read book Effects of Surface Chemistry on Tribological Properties of Silicon Based Materials written by and published by . This book was released on 2012 with total page 198 pages. Available in PDF, EPUB and Kindle. Book excerpt: We have applied molecular dynamics simulations (MD), density functional theory (DFT) simulations, and kinetic Monte Carlo (kMC) simulations to study the effect of surface chemistry on adhesion and friction properties of silicon based materials. We have shown that the adhesion of Si and Si-terminated SiC bare surfaces depends on the strain of the surface Si layer. Compressive surface strain increases adhesion while tensile strain decreases adhesion. This effect explains the result we obtained from our simulation that SiC bare surface exhibits larger adhesion than Si surfaces. However, adhesion of SiC surfaces becomes negligible as soon as one monolayer of oxygen dissociates onto the surface while adhesion of Si surfaces remains finite up to one monolayer coverage of oxygen. We have also demonstrated that even in nominally dry conditions, dissociated water on hydrophilic surfaces such as Si or Si-terminated SiC leads to a considerable increase in friction comparing to the surfaces fully passivated with hydrogen. This increase of friction is associated with the formation of hydrogen bonds across the interface between the surface hydroxyl groups and the elastic rotation of these groups. We have established an analytical model to link this observed phenomenon to the modified Prandlt-Tomlinson model. We have predicted from this model that in the presence of dissociated water, friction force will have logarithmic dependence on the sliding velocity. We have discovered the chemical mechanisms of frictional ageing of silica surfaces. The interfacial strength of silica contacts increase with time as a result of the formation of interfacial siloxane groups. The siloxane formation reaction follows a newly discovered mechanism which is the interaction between the neighboring reaction sites. The formation of one siloxane across the interface generally will slow down the reaction rate for the surrounding sites. We have shown from DFT and MD simulations that this interaction comes from the elastic deformation of the bulk silica surrounding the reaction sites. Using kMC simulations, we have shown that the logarithmic rate ageing of the silica contacts would be a result of the combination of a distributed reaction energy barriers and the interaction we have newly discovered.
Book Synopsis Density Functional Theory by : David S. Sholl
Download or read book Density Functional Theory written by David S. Sholl and published by John Wiley & Sons. This book was released on 2011-09-20 with total page 252 pages. Available in PDF, EPUB and Kindle. Book excerpt: Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, including: Problem sets in each chapter that give readers the opportunity to test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are used to solve real-world problems Further readings listed in each chapter enabling readers to investigate specific topics in greater depth This text is written at a level suitable for individuals from a variety of scientific, mathematical, and engineering backgrounds. No previous experience working with DFT calculations is needed.
Book Synopsis Ab Initio Molecular Dynamics Simulation of Diffusion in Silicon by : Beat Sahli
Download or read book Ab Initio Molecular Dynamics Simulation of Diffusion in Silicon written by Beat Sahli and published by . This book was released on 2007 with total page 189 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Binding and Diffusion of a Silicon Adatom on Silicon (001) Surface: An Atomic Scale Simulation by : Jun Wang
Download or read book Binding and Diffusion of a Silicon Adatom on Silicon (001) Surface: An Atomic Scale Simulation written by Jun Wang and published by . This book was released on 1995 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: The properties of a silicon adatom on Si(001) surface and around three single-layer steps, namely type A (S$rmsb A$), bonded type B (S$rmsb B$) and nonbonded type B (S$rmsb{Bspprime}$), on Si(001) have been studied, using a modified empirical and first-principle methods. The results presented in this thesis, providing the atomistic scale details of the adatom-surface interactions, represent an improved understanding to the growth of a technologically important material and surface, Si(001). These results indicate that single-layer steps on Si(001) do not serve as good sinks for the lone adatoms. The presence of the step on the surface may affect the growth behavior of the surface by changing the nucleation rate of the surface dimers and diffusivity of the adatoms. It is shown that there is a moderate additional energy barrier (0.2 $pm$ 0.1 eV) to cross the S$rmsb A$ step. The dimer-top lattice site on the lower terrace adjacent to the step edge is stabilized (by 0.15 $pm$ 0.1 eV) with respect to the flat surface result although the most stable binding sites near the step are unaffected. This behavior can be understood based on the disruption of dimer tilt near the step. The results suggest that adatoms are more likely to stop on lattice sites at the S$rmsb A$ step edge than on lattice sites on the open surface. This may affect the relative dimer formation rate near the step with respect to the behavior on the flat surface even in the absence of a clear change in binding energy. The effect of the S$rmsb A$ step terrace edge on adatom behavior is very short ranged and weak. This is consistent with the relatively small strain field and lack of change in dangling bond density associated with the step edge. The growth of the S$rmsb A$ step is proposed to be limited by nucleation of new dimer rows along the step edge. The results suggest that the S$rmsb{Bspprime}$ step should accumulate adatoms rapidly both from above and below. The energy barrier to cross the S$rmsb{Bspprime}$ step is $sim$0.2 eV greater than for diffusion on the flat surface. The binding sites along the S$rmsb{Bspprime}$ step edge are similar to those on the flat surface but are paired and connected by a low-energy diffusion pathway that may facilitate formation of dimers along the step edge. The S$rmsb B$ step attracts adatoms ${sim}0.5pm0.2$ eV more strongly than any other site on the surface. However, these sites are relatively inaccessible due to surrounding high energy barriers. Based on the results, the upper side of the S$rmsb B$ step should be repulsive to adatoms. The diffusion barrier for adatoms approaching the step rises and the binding sites become less favorable there. Hence, growth of the S$rmsb B$ step is probably much slower than the S$rmsb{Bspprime}$ step, which explains its observed predominance on Si(001) surfaces. It is proposed that growths of both B type steps are flux limited and hence are highly temperature dependent.
Book Synopsis Surface Diffusion Kinetics on Amorphous Silicon by :
Download or read book Surface Diffusion Kinetics on Amorphous Silicon written by and published by . This book was released on 2001 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Chemical Characterization and Charge Carrier Dynamics of Crystalline Silicon(111) Surfaces Modified with Surface-bound Organic Functional Groups by : Lauren J. Webb
Download or read book Chemical Characterization and Charge Carrier Dynamics of Crystalline Silicon(111) Surfaces Modified with Surface-bound Organic Functional Groups written by Lauren J. Webb and published by . This book was released on 2005 with total page 414 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Physics of Surfaces and Interfaces by : Harald Ibach
Download or read book Physics of Surfaces and Interfaces written by Harald Ibach and published by Springer Science & Business Media. This book was released on 2006-11-18 with total page 653 pages. Available in PDF, EPUB and Kindle. Book excerpt: This graduate-level textbook covers the major developments in surface sciences of recent decades, from experimental tricks and basic techniques to the latest experimental methods and theoretical understanding. It is unique in its attempt to treat the physics of surfaces, thin films and interfaces, surface chemistry, thermodynamics, statistical physics and the physics of the solid/electrolyte interface in an integral manner, rather than in separate compartments. It is designed as a handbook for the researcher as well as a study-text for graduate students. Written explanations are supported by 350 graphs and illustrations.
Download or read book Metals Abstracts written by and published by . This book was released on 1995 with total page 810 pages. Available in PDF, EPUB and Kindle. Book excerpt:
