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. Illustrate up-to-date calculation results and experimental measurements. Describes successful synthesis, fabrication, and measurements, as well as potential applications and near future challenges.

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.

Highlights Li-ion batteries and Na-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 quasi-particle framework Targets core issues like stability and efficiencies

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.

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.

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.

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.