Giacomo Giorgi - Böcker

Perovskites are a class of recently discovered crystals with a multitude of innovative applications. In particular, a lead role is played by organic-inorganic halide perovskites (OIHPs) in solar devices. In 2013 Science and Nature selected perovskite solar cells as one of the biggest scientific breakthroughs of that year. This book provides the first comprehensive account of theoretical aspects of perovskite solar cells, starting at an introductory level but covering the latest cutting-edge research.Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications aims to provide a theoretical standpoint on OIHPs and on their photovoltaic applications, with particular focus on the issues that are still limiting their usage in solar cells. This book explores the role that organic cations and defects play in the material properties of OIHPs and their effects on the final device, in addition to discussing the electric properties of OIHPs; the environmentally friendly alternatives to the use of lead in their structural and electronic properties; theoretical screening for OIHP-related material for solar-to-energy conversion; and the nature and the behavior of quasiparticles in OIHPs.

The need to develop innovative solar cell technologies beyond traditional silicon is becoming ever more central to efficient and scalable solar-to-electrical energy conversion. Computational Modeling for Advanced Photovoltaics: Materials, Interfaces, and Phenomena for Beyond-Silicon Solar Cells provides a structured approach to understanding key post-silicon solar cell technologies, including Perovskite Solar Cells (PSC), Organic Solar Cells (OSS), Dye-Sensitized Solar Cells (DSSC), and tandem cells. It outlines the computational challenges and opportunities associated with each technology, providing insights into the modeling techniques best suited for analyzing light absorption, electron transport, and material properties. The chapters feature clear explanations of various modeling methods, from Density Functional Theory (DFT) to emerging techniques like time-dependent DFTB and orbital-free DFT, which promise enhanced accuracy in solar cell applications. The book also highlights the role of data-based methods and materials informatics, bridging the gap between computational chemistry and practical solar cell research. The volume emphasizes didactic value, ensuring that readers can navigate the complexities of computational modeling with ease. It provides a comprehensive guide to the fundamental computational methodologies driving advancements in what is a hugely dynamic field. Modelling of Materials and Processes for Post-Silicon Photovoltaics is written primarily for graduate students and researchers at the intersection of solar energy technologies and computational materials chemistry and science, as well as being accessible to undergraduate students in advanced courses related to these fields. It will be invaluable for computational chemists and faculty seeking to expand their knowledge of modeling techniques in photovoltaics.Connects various types of post-silicon solar cells with their specific modeling needs and contemporary computational capabilities, filling a critical gap in existing literatureSelf-contained and didactic resource ideal for both independent study and as a quasi- textbook for advanced courses designed to ensure readers grasp complex concepts with easeMethodological clarity ensures readers will benefit from clear explanations of what different computational methods can and cannot model, along with guidance on when to use each method based on effort-benefit analysis, simplifying the navigation of available techniquesIncludes advanced modeling methods such as time-dependent DFTB and orbital-free DFT at the forefront of computational chemistry, preparing readers for future applications in solar cell researchExplores data-based methods and materials informatics, providing insights into their applications in solar cell research, equipping readers with the latest tools and techniques in the field