Semiconductor science and technology is the art of defect engineering. The theoretical modeling of defects has improved dramatically over the past decade. These tools are now applied to a wide range of materials issues: quantum dots, buckyballs, spintronics, interfaces, amorphous systems, and many others. This volume presents a coherent and detailed description of the field, and brings together leaders in theoretical research. Today's state-of-the-art, as well as tomorrow’s tools, are discussed: the supercell-pseudopotential method, the GW formalism,Quantum Monte Carlo, learn-on-the-fly molecular dynamics, finite-temperature treatments, etc. A wealth of applications are included, from point defects to wafer bonding or the propagation of dislocation.

This book surveys the theory of defects in solids, concentrating on the electronic structure of point defects in insulators and semiconductors. The relations between different approaches are described, and the predictions of the theory compared critically with experiment. The physical assumptions and approximations are emphasized. The book begins with the perfect solid, then reviews the main methods of calculating defect energy levels and wave functions. The calculation and observable defect properties is discussed, and finally, the theory is applied to a range of defects that are very different in nature. This book is intended for research workers and graduate students interested in solid-state physics. From reviews of the hardback: 'It is unique and of great value to all interested in the basic aspects of defects in solids.' Physics Today 'This is a particularly worthy book, one which has long been needed by the theoretician and experimentalist alike.' Nature

This volume, number 91 in the Semiconductor and Semimetals series, focuses on defects in semiconductors. Defects in semiconductors help to explain several phenomena, from diffusion to getter, and to draw theories on materials' behavior in response to electrical or mechanical fields. The volume includes chapters focusing specifically on electron and proton irradiation of silicon, point defects in zinc oxide and gallium nitride, ion implantation defects and shallow junctions in silicon and germanium, and much more. It will help support students and scientists in their experimental and theoretical paths. - Expert contributors - Reviews of the most important recent literature - Clear illustrations - A broad view, including examination of defects in different semiconductors

The precedent book with the title "Structural Analysis of Point Defects in Solids: An introduction to multiple magnetic resonance spectroscopy" ap peared about 10 years ago. Since then a very active development has oc curred both with respect to the experimental methods and the theoretical interpretation of the experimental results. It would therefore not have been sufficient to simply publish a second edition of the precedent book with cor rections and a few additions. Furthermore the application of the multiple magnetic resonance methods has more and more shifted towards materials science and represents one of the important methods of materials analysis. Multiple magnetic resonances are used less now for "fundamental" studies in solid state physics. Therefore a more "pedestrian" access to the meth ods is called for to help the materials scientist to use them or to appreciate results obtained by using these methods. We have kept the two introduc tory chapters on conventional electron paramagnetic resonance (EPR) of the precedent book which are the base for the multiple resonance methods. The chapter on optical detection of EPR (ODEPR) was supplemented by sections on the structural information one can get from "forbidden" transitions as well as on spatial correlations between defects in the so-called "cross relaxation spectroscopy". High-field ODEPR/ENDOR was also added. The chapter on stationary electron nuclear double resonance (ENDOR) was supplemented by the method of stochastic END OR developed a few years ago in Paderborn which is now also commercially available.

From its early beginning before the war, the field of semiconductors has developped as a classical example where the standard approximations of 'band theory' can be safely used to study its interesting electronic properties. Thus in these covalent crystals, the electronic structure is only weakly coupled with the atomic vibrations; one-electron Bloch functions can be used and their energy bands can be accurately computed in the neighborhood of the energy gap between the valence and conduction bands; nand p doping can be obtained by introducing substitutional impurities which only introduce shallow donors and acceptors and can be studied by an effective-mass weak-scattering description. Yet, even at the beginning, it was known from luminescence studies that these simple concepts failed to describe the various 'deep levels' introduced near the middle of the energy gap by strong localized imperfections. These imperfections not only include some interstitial and many substitutional atoms, but also 'broken bonds' associated with surfaces and interfaces, dis location cores and 'vacancies', i.e., vacant iattice sites in the crystal. In all these cases, the electronic structure can be strongly correlated with the details of the atomic structure and the atomic motion. Because these 'deep levels' are strongly localised, electron-electron correlations can also playa significant role, and any weak perturbation treatment from the perfect crystal structure obviously fails. Thus, approximate 'strong coupling' techniques must often be used, in line' with a more chemical de scription of bonding.

Defects in semiconductors have been studied for many years, in many cases with a view toward controlling their behaviour through various forms of “defect engineering”. For example, in the bulk, charging significantly affects the total concentration of defects that are available to mediate phenomena such as solid-state diffusion. Surface defects play an important role in mediating surface mass transport during high temperature processing steps such as epitaxial film deposition, diffusional smoothing in reflow, and nanostructure formation in memory device fabrication. “Charged Defects in Semiconductors” details the current state of knowledge regarding the properties of the ionized defects that can affect the behaviour of advanced transistors, photo-active devices, catalysts, and sensors. Features: group IV, III-V, and oxide semiconductors; intrinsic and extrinsic defects; and, point defects, as well as defect pairs, complexes and clusters.

Point defects in semiconductors have been and will continue to be relevant for applications. Shallow defects realize transistors, which power the modern age of information, and in the not-too-distant future, deep-level defects could provide the foundation for a revolution in quantum information processing. Deep-level defects (in particular color centers) are also of interest for other applications such as a single photon emitter, especially one that emits at 1550 nm, which is the optimal frequency for long-range communication via fiber optics. First-principle calculations can predict the energies and optical properties of point defects. I performed extensive convergence tests for magneto-optical properties, such as zero phonon lines, hyperfine coupling parameters, and zero-field splitting for the four different configurations of the divacancy in 4H-SiC. Comparing the converged results with experimental measurements, a clear identification of the different configurations was made. With this approach, I also identified all configurations for the silicon vacancy in 4H-SiC as well as the divacancy and silicon vacancy in 6H-SiC. The same method was further used to identify two additional configurations belonging to the divacancy present in a 3C stacking fault inclusion in 4H-SiC. I extended the calculated properties to include the transition dipole moment which provides the polarization, intensity, and lifetime of the zero phonon lines. When calculating the transition dipole moment, I show that it is crucial to include the self-consistent change of the electronic orbitals in the excited state due to the geometry relaxation. I tested the method on the divacancy in 4H-SiC, further strengthening the previous identification and providing accurate photoluminescence intensities and lifetimes. Finding stable point defects with the right properties for a given application is a challenging task. Due to the vast number of possible point defects present in bulk semiconductor materials, I designed and implemented a collection of automatic workflows to systematically investigate any point defects. This collection is called ADAQ (Automatic Defect Analysis and Qualification) and automates every step of the theoretical process, from creating defects to predicting their properties. Using ADAQ, I screened about 8000 intrinsic point defect clusters in 4H-SiC. This thesis presents an overview of the formation energy and the most relevant optical properties for these single and double point defects. These results show great promise for finding new color centers suitable for various quantum applications.

This book describes semiconductors from a materials science perspective rather than from condensed matter physics or electrical engineering viewpoints. It includes discussion of current approaches to organic materials for electronic devices. It further describes the fundamental aspects of thin film nucleation and growth, and the most common physical and chemical vapor deposition techniques. Examples of the application of the concepts in each chapter to specific problems or situations are included, along with recommended readings and homework problems.

Now in paperback, this book provides an overview of the physics of condensed matter systems. Assuming a familiarity with the basics of quantum mechanics and statistical mechanics, the book establishes a general framework for describing condensed phases of matter, based on symmetries and conservation laws. It explores the role of spatial dimensionality and microscopic interactions in determining the nature of phase transitions, as well as discussing the structure and properties of materials with different symmetries. Particular attention is given to critical phenomena and renormalization group methods. The properties of liquids, liquid crystals, quasicrystals, crystalline solids, magnetically ordered systems and amorphous solids are investigated in terms of their symmetry, generalised rigidity, hydrodynamics and topological defect structure. In addition to serving as a course text, this book is an essential reference for students and researchers in physics, applied physics, chemistry, materials science and engineering, who are interested in modern condensed matter physics.

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.