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) materialsDevelops theoretical predictions and experimental observations under a unified quasi-particle frameworkIllustrates up-to-date calculation results and experimental measurementsDescribes successful synthesis, fabrication, and measurements, as well as potential applications and near-future challengesPromoting 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.