Due to its physical, chemical, and material properties, graphene has been widely studied both theoretically and experimentally since it was first synthesized in 2004. This book explores in detail the most up-to-date research in graphene-related systems, including few-layer graphene, sliding bilayer graphene, rippled graphene, carbon nanotubes, and adatom-doped graphene, among others. It focuses on the structure-, stacking-, layer-, orbital-, spin- and adatom-dependent essential properties, in which single- and multi-orbital chemical bondings can account for diverse phenomena. Geometric and Electronic Properties of Graphene-Related Systems: Chemical Bonding Schemes is excellent for graduate students and researchers, but understandable to undergraduates. The detailed theoretical framework developed in this book can be used in the future characterization of emergent materials.

This comprehensive book delves into the fascinating world of quasiparticle properties of graphene-related materials. The authors thoroughly explore the intricate effects of intrinsic and extrinsic interactions on the material's properties, while unifying the single-particle and many-particle properties through the development of a theoretical framework. The book covers a wide range of research topics, including long-range Coulomb interactions, dynamic charge density waves, Friedel oscillations and plasmon excitations, as well as optical reflection and transmission spectra of thin films. Also it highlights the crucial roles of inelastic Coulomb scattering and optical scattering in the quasiparticle properties of layered systems, and the impact of crystal symmetry, number of layers, and stacking configuration on their uniqueness. Furthermore, the authors explore the topological properties of quasiparticles, including 2D time-reversal-symmetry protected topological insulators with quantum spin Hall effect, and rhombohedral graphite with Dirac nodal lines. Meanwhile, the book examines the gate potential application for creating topological localized states and shows topological invariants of 2D Dirac fermions, and binary Z2 topological invariants under chiral symmetry. The calculated results are consistent with the present experimental observations, establishing it as a valuable resource for individuals interested in the quasiparticle properties of novel materials.

Coulomb Excitations and Decays in Graphene-Related Systems provides an overview of the subject under the effects of lattice symmetries, layer numbers, dimensions, stacking configurations, orbital hybridizations, intralayer and interlayer hopping integrals, spin-orbital couplings, temperatures, electron/hole dopings, electric field, and magnetic quantization while presenting a new theoretical framework of the electronic properties and the electron-electron interactions together. This book presents a well-developed theoretical model and addresses important advances in essential properties and diverse excitation phenomena. Covering plenty of critical factors related to the field, the book also addresses the theoretical model which is applicable to various dimension-enriched graphene-related systems and other 2D materials, including layered graphenes, graphites, carbon nanotubes, silicene, and germanene. The text is aimed at professionals in materials science, physics, physical chemistry, and upper level students in these fields.

Fundamental Physicochemical Properties of Germanene-related Materials: A Theoretical Perspective provides a comprehensive review of germanene-related materials to help users understand the essential properties of these compounds. The book covers various germanium complex states such as germanium oxides, germanium on Ag, germanium/silicon composites and germanium compounds. Diverse phenomena are clearly illustrated using the most outstanding candidates of the germanium/germanene-related material. Delicate simulations and analyses are thoroughly demonstrated under the first-principles method, being fully assisted by phenomenological models. Macroscopic phenomena in chemical systems, including their principles, practices and concepts of physics such as energy, structure, thermodynamics and quantum chemistry are fully covered. Germanium-based materials play critical roles in the basic and applied sciences, as clearly revealed in other group-IV and group-V condensed-matter systems. Their atomic configurations are suitable for creating the active chemical bonding among the identical and/or different nearest-neighboring atoms leading to diverse physical/chemical/material environments. - Provides a comprehensive review of germanene-related materials with a physicochemical and theoretical foundation that is useful for readers in understanding the essential properties of these compounds - Presents a unique theoretical framework under single and multi-hybridization theory - Contains significant combinations with phenomenological and experimental measurements - Focuses on the study of macroscopic phenomena in chemical systems in terms of their principles, practices and concepts of physics such as energy, structure, thermodynamics and quantum chemistry

This book serves as a comprehensive treatment of the advanced microscopic properties of lithium- and sodium-based batteries. It focuses on the development of the quasiparticle framework and the successful syntheses of cathode/electrolyte/anode materials in these batteries. FEATURES Highlights lithium-ion and sodium-ion batteries as well as lithium sulfur-, aluminum-, and iron-related batteries Describes advanced battery materials and their fundamental properties Addresses challenges to improving battery performance Develops theoretical predictions and experimental observations under a unified quasiparticle framework Targets core issues such as stability and efficiencies Lithium-Related Batteries: Advances and Challenges will appeal to researchers and advanced students working in battery development, including those in the fields of materials, chemical, and energy engineering.

Diverse Quasiparticle Properties of Emerging Materials: First-Principles Simulations thoroughly explores the rich and unique quasiparticle properties of emergent materials through a VASP-based theoretical framework. Evaluations and analyses are conducted on the crystal symmetries, electronic energy spectra/wave functions, spatial charge densities, van Hove singularities, magnetic moments, spin configurations, optical absorption structures with/without excitonic effects, quantum transports, and atomic coherent oscillations. Key Features Illustrates various quasiparticle phenomena, mainly covering orbital hybridizations and spin-up/spin-down configurations Mainly focuses on electrons and holes, in which their methods and techniques could be generalized to other quasiparticles, such as phonons and photons Considers such emerging materials as zigzag nanotubes, nanoribbons, germanene, plumbene, bismuth chalcogenide insulators Includes a section on applications of these materials This book is aimed at professionals and researchers in materials science, physics, and physical chemistry, as well as upper-level students in these fields.

This book explores the fundamental properties of a wide range of energy storage and conversion materials, covering mainstream theoretical and experimental studies and their applications in green energy. It presents a thorough investigation of diverse physical, chemical, and material properties of rechargeable batteries, supercapacitors, solar cells, and fuel cells, covering the development of theoretical simulations, machine learning, high-resolution experimental measurements, and excellent device performance. Covers potential energy storage (rechargeable batteries and supercapacitors) and energy conversion (solar cells and fuel cells) materials Develops theoretical predictions and experimental observations under a unified quasi-particle framework Illustrates up-to-date calculation results and experimental measurements Describes successful synthesis, fabrication, and measurements, as well as potential applications and near-future challenges Promoting a deep understanding of basic science, application engineering, and commercial products, this work is appropriate for senior graduate students and researchers in materials, chemical, and energy engineering and related disciplines.

Green Energy Materials Handbook gives a systematic review of the development of reliable, low-cost, and high-performance green energy materials, covering mainstream computational and experimental studies as well as comprehensive literature on green energy materials, computational methods, experimental fabrication and characterization techniques, and recent progress in the field. This work presents complete experimental measurements and computational results as well as potential applications. Among green technologies, electrochemical and energy storage technologies are considered as the most practicable, environmentally friendly, and workable to make full use of renewable energy sources. This text includes 11 chapters on the field, devoted to 4 important topical areas: computational material design, energy conversion, ion transport, and electrode materials. This handbook is aimed at engineers, researchers, and those who work in the fields of materials science, chemistry, and physics. The systematic studies proposed in this book can greatly promote the basic and applied sciences.

Graphene-like materials have attracted considerable interest in the fields of condensed-matter physics, chemistry, and materials science due to their interesting properties as well as the promise of a broad range of applications in energy storage, electronic, optoelectronic, and photonic devices.The contents present the diverse phenomena under development in the grand quasiparticle framework through the first-principles calculations. The critical mechanisms, the orbital hybridizations and spin configurations of graphene-like materials through the chemical adsorptions, intercalations, substitutions, decorations, and heterojunctions, are taken into account. Specifically, the hydrogen-, oxygen-, transition-metal- and rare-earth-dependent compounds are thoroughly explored for the unusual spin distributions. The developed theoretical framework yields concise physical, chemical, and material pictures. The delicate evaluations are thoroughly conducted on the optimal lattices, the atom- and spin-dominated energy bands, the orbital-dependent sub-envelope functions, the spatial charge distributions, the atom- orbital- and spin-projected density of states, the spin densities, the magnetic moments, and the rich optical excitations. All consistent quantities are successfully identified by the multi-orbital hybridizations in various chemical bonds and guest- and host-induced spin configurations.The scope of the book is sufficiently broad and deep in terms of the geometric, electronic, magnetic, and optical properties of 3D, 2D, 1D, and 0D graphene-like materials with different kinds of chemical modifications. How to evaluate and analyze the first-principles results is discussed in detail. The development of the theoretical framework, which can present the diversified physical, chemical, and material phenomena, is obviously illustrated for each unusual condensed-matter system. To achieve concise physical and chemical pictures, the direct and close combinations of the numerical simulations and the phenomenological models are made frequently available via thorough discussions. It provides an obvious strategy for the theoretical framework, very useful for science and engineering communities.

Structure- and Adatom-Enriched Essential Properties of Graphene Nanoribbons offers a systematic review of the feature-rich essential properties in emergent graphene nanoribbons, covering mainstream theoretical and experimental research. It includes a wide range of 1D systems; namely, armchair and zigzag graphene nanoribbons with and without hydrogen terminations, curved and zipped graphene nanoribbons, folded graphene nanoribbons, carbon nanoscrolls, bilayer graphene nanoribbons, edge-decorated graphene nanoribbons, and alkali-, halogen-, Al-, Ti, and Bi-absorbed graphene nanoribbons. Both multiorbital chemical bondings and spin arrangements, which are responsible for the diverse phenomena, are explored in detail. First-principles calculations are developed to thoroughly describe the physical, chemical, and material phenomena and concise images explain the fundamental properties. This book examines in detail the application and theory of graphene nanoribbons, offering a new perspective on up-to-date mainstream theoretical and experimental research.