The aim of this thesis in the nanoelectronics domain is to present a contribution to the analysis of the quantum electronic transport phenomena in nanostructures. For this purpose, we specifically develop the phase field matching theory (PFMT). Within this algebraic approach the electronic properties of the system are described by the tight-binding formalism, whereas the analysis of the transport properties based on the phase matching of the electronic states of the leads to the states of the molecular nanojunctions. By comparing some of our results with those of the first principles methods, we have shown the correctness and fonctionality of our approach. Moreover, our method can be considered as a practical and general alternative to the Green's function-based techniques, and is applied in this work to model the electronic transport across mono and diatomic nanojunctions, consisting of mono and multivalent Na, Cu, Co, C, Si, Ga and As elements.

The book serves as a synergistic link between the development of mathematical models and the emergence of stochastic (Monte Carlo) methods applied for the simulation of current transport in electronic devices. Regarding the models, the historical evolution path, beginning from the classical charge carrier transport models for microelectronics to current quantum-based nanoelectronics, is explicatively followed. Accordingly, the solution methods are elucidated from the early phenomenological single particle algorithms applicable for stationary homogeneous physical conditions up to the complex algorithms required for quantum transport, based on particle generation and annihilation. The book fills the gap between monographs focusing on the development of the theory and the physical aspects of models, their application, and their solution methods and monographs dealing with the purely theoretical approaches for finding stochastic solutions of Fredholm integral equations.

This textbook is aimed at second-year graduate students in Physics, Electrical Engineering, or Materials Science. It presents a rigorous introduction to electronic transport in solids, especially at the nanometer scale.Understanding electronic transport in solids requires some basic knowledge of Hamiltonian Classical Mechanics, Quantum Mechanics, Condensed Matter Theory, and Statistical Mechanics. Hence, this book discusses those sub-topics which are required to deal with electronic transport in a single, self-contained course. This will be useful for students who intend to work in academia or the nano/ micro-electronics industry.Further topics covered include: the theory of energy bands in crystals, of second quantization and elementary excitations in solids, of the dielectric properties of semiconductors with an emphasis on dielectric screening and coupled interfacial modes, of electron scattering with phonons, plasmons, electrons and photons, of the derivation of transport equations in semiconductors and semiconductor nanostructures somewhat at the quantum level, but mainly at the semi-classical level. The text presents examples relevant to current research, thus not only about Si, but also about III-V compound semiconductors, nanowires, graphene and graphene nanoribbons. In particular, the text gives major emphasis to plane-wave methods applied to the electronic structure of solids, both DFT and empirical pseudopotentials, always paying attention to their effects on electronic transport and its numerical treatment. The core of the text is electronic transport, with ample discussions of the transport equations derived both in the quantum picture (the Liouville-von Neumann equation) and semi-classically (the Boltzmann transport equation, BTE). An advanced chapter, Chapter 18, is strictly related to the ‘tricky’ transition from the time-reversible Liouville-von Neumann equation to the time-irreversible Green’s functions, to the density-matrix formalism and, classically, to the Boltzmann transport equation. Finally, several methods for solving the BTE are also reviewed, including the method of moments, iterative methods, direct matrix inversion, Cellular Automata and Monte Carlo. Four appendices complete the text.

Recent advances in the fabrication of semiconductors have created almost un limited possibilities to design structures on a nanometre scale with extraordinary electronic and optoelectronic properties. The theoretical understanding of elec trical transport in such nanostructures is of utmost importance for future device applications. This represents a challenging issue of today's basic research since it requires advanced theoretical techniques to cope with the quantum limit of charge transport, ultrafast carrier dynamics and strongly nonlinear high-field ef fects. This book, which appears in the electronic materials series, presents an over view of the theoretical background and recent developments in the theory of electrical transport in semiconductor nanostructures. It contains 11 chapters which are written by experts in their fields. Starting with a tutorial introduction to the subject in Chapter 1, it proceeds to present different approaches to transport theory. The semiclassical Boltzmann transport equation is in the centre of the next three chapters. Hydrodynamic moment equations (Chapter 2), Monte Carlo techniques (Chapter 3) and the cellular au tomaton approach (Chapter 4) are introduced and illustrated with applications to nanometre structures and device simulation. A full quantum-transport theory covering the Kubo formalism and nonequilibrium Green's functions (Chapter 5) as well as the density matrix theory (Chapter 6) is then presented.

Provides the theoretical background needed by physicists, engineers and students to simulate nano-devices, semiconductor quantum dots and molecular devices. It presents in a unified way the theoretical concepts, the more recent semi-empirical and ab initio methods, and their application to experiments. The topics include quantum confinement, dielectric and optical properties, non-radiative processes, defects and impurities, and quantum transport. This guidebook not only provides newcomers with an accessible overview (requiring only basic knowledge of quantum mechanics and solid-state physics) but also provides active researchers with practical simulation tools.

This book surveys the advanced simulation methods needed for proper modeling of state-of-the-art nanoscale devices. It systematically describes theoretical approaches and the numerical solutions that are used in explaining the operation of both power devices as well as nano-scale devices. It clearly explains for what types of devices a particular method is suitable, which is the most critical point that a researcher faces and has to decide upon when modeling semiconductor devices.

Quantum Wells, Wires and Dots provides all the essential information, both theoretical and computational, to develop an understanding of the electronic, optical and transport properties of these semiconductor nanostructures. The book will lead the reader through comprehensive explanations and mathematical derivations to the point where they can design semiconductor nanostructures with the required electronic and optical properties for exploitation in these technologies. This fully revised and updated 4th edition features new sections that incorporate modern techniques and extensive new material including: Properties of non-parabolic energy bands Matrix solutions of the Poisson and Schrödinger equations Critical thickness of strained materials Carrier scattering by interface roughness, alloy disorder and impurities Density matrix transport modelling Thermal modelling Written by well-known authors in the field of semiconductor nanostructures and quantum optoelectronics, this user-friendly guide is presented in a lucid style with easy to follow steps, illustrative examples and questions and computational problems in each chapter to help the reader build solid foundations of understanding to a level where they can initiate their own theoretical investigations. Suitable for postgraduate students of semiconductor and condensed matter physics, the book is essential to all those researching in academic and industrial laboratories worldwide. Instructors can contact the authors directly ([email protected] / [email protected]) for Solutions to the problems.

Maintaining a practical perspective, Electronic Transport Theories: From Weakly to Strongly Correlated Materials provides an integrative overview and comprehensive coverage of electronic transport with pedagogy in view. It covers traditional theories, such as the Boltzmann transport equation and the Kubo formula, along with recent theories of transport in strongly correlated materials. The understood case of electronic transport in metals is treated first, and then transport issues in strange metals are reviewed. Topics discussed are: the Drude-Lorentz theory; the traditional Bloch-Boltzmann theory and the Grüneisen formula; the Nyquist theorem and its formulation by Callen and Welton; the Kubo formalism; the Langevin equation approach; the Wölfle-Götze memory function formalism; the Kohn-Luttinger theory of transport; and some recent theories dealing with strange metals. This book is an invaluable resource for undergraduate students, post-graduate students, and researchers with a background in quantum mechanics, statistical mechanics, and mathematical methods.

This book is an introduction to a rapidly developing field of modern theoretical physics – the theory of quantum transport at nanoscale. The theoretical methods considered in the book are in the basis of our understanding of charge, spin and heat transport in nanostructures and nanostructured materials and are widely used in nanoelectronics, molecular electronics, spin-dependent electronics (spintronics) and bio-electronics. The book is based on lectures for graduate and post-graduate students at the University of Regensburg and the Technische Universität Dresden (TU Dresden). The first part is devoted to the basic concepts of quantum transport: Landauer-Büttiker method and matrix Green function formalism for coherent transport, Tunneling (Transfer) Hamiltonian and master equation methods for tunneling, Coulomb blockade, vibrons and polarons. The results in this part are obtained as possible without sophisticated techniques, such as nonequilibrium Green functions, which are considered in detail in the second part. A general introduction into the nonequilibrium Green function theory is given. The approach based on the equation-of-motion technique, as well as more sophisticated one based on the Dyson-Keldysh diagrammatic technique are presented. The main attention is paid to the theoretical methods able to describe the nonequilibrium (at finite voltage) electron transport through interacting nanosystems, specifically the correlation effects due to electron-electron and electron-vibron interactions.

This book introduces readers to state-of-the-art theoretical and simulation techniques for determining transport in complex band structure materials and nanostructured-geometry materials, linking the techniques developed by the electronic transport community to the materials science community. Starting from the semi-classical Boltzmann Transport Equation method for complex band structure materials, then moving on to Monte Carlo and fully quantum mechanical models for nanostructured materials, the book addresses the theory and computational complexities of each method, as well as their advantages and capabilities. Presented in language that is accessible to junior computational scientists, while including enough detail and depth with regards to numerical implementation to tackle modern research problems, it offers a valuable resource for computational scientists and postgraduate researchers whose work involves the theory and simulation of electro-thermal transport in advanced materials.