In recent years, ever more electronic devices have started to exploit the advantages of organic semiconductors. The work reported in this thesis focuses on analyzing theoretically the energy level alignment of different metal/organic interfaces, necessary to tailor devices with good performance. Traditional methods based on density functional theory (DFT), are not appropriate for analyzing them because they underestimate the organic energy gap and fail to correctly describe the van der Waals forces. Since the size of these systems prohibits the use of more accurate methods, corrections to those DFT drawbacks are desirable. In this work a combination of a standard DFT calculation with the inclusion of the charging energy (U) of the molecule, calculated from first principles, is presented. Regarding the dispersion forces, incorrect long range interaction is substituted by a van der Waals potential. With these corrections, the C60, benzene, pentacene, TTF and TCNQ/Au(111) interfaces are analyzed, both for single molecules and for a monolayer. The results validate the induced density of interface states model.

In recent years, ever more electronic devices have started to exploit the advantages of organic semiconductors. The work reported in this thesis focuses on analyzing theoretically the energy level alignment of different metal/organic interfaces, necessary to tailor devices with good performance. Traditional methods based on density functional theory (DFT), are not appropriate for analyzing them because they underestimate the organic energy gap and fail to correctly describe the van der Waals forces. Since the size of these systems prohibits the use of more accurate methods, corrections to those DFT drawbacks are desirable. In this work a combination of a standard DFT calculation with the inclusion of the charging energy (U) of the molecule, calculated from first principles, is presented. Regarding the dispersion forces, incorrect long range interaction is substituted by a van der Waals potential. With these corrections, the C60, benzene, pentacene, TTF and TCNQ/Au(111) interfaces are analyzed, both for single molecules and for a monolayer. The results validate the induced density of interface states model.

Chemistry of Functional Materials Surfaces and Interfaces: Fundamentals and Applications gives a descriptive account of interfacial phenomena step-by-step, from simple to complex, to provide readers with a strong foundation of knowledge in interfacial materials chemistry. Many case studies are provided to give real-world examples of problems and their solutions, allowing readers to make the connection between fundamental understanding and applications. Emerging applications in nanomaterials and nanotechnology are also discussed. Throughout the book, the author explains the common interface and surface equations, models, methods, and applications in the creation of functional materials. The goal of Chemistry of Functional Materials Surfaces and Interfaces is to provide readers with the basic understanding of the common tools of surface and interface chemistry for application in materials science and nanotechnology. This book is suitable for researchers and practitioners in the disciplines of materials science and engineering and surface and interface chemistry. - Includes numerous real-world examples and case studies throughout - Addresses emerging applications of interfacial materials chemistry in nanomaterials and nanotechnology - Provides the foundational concepts of surface and interfacial science with models, equation, and methods

This book presents key research findings on the combination of different technologies that promise to be particularly sustainable and broadly impactful in their application. The findings were compiled during the course of the first funding period for the MERGE Cluster of Excellence. New methods, potential solutions, and exemplary pilot applications take center stage as the text explores the next generation of functional integration via lightweight structures. The underlying manufacturing processes are based on textile, polymer, and metal processing techniques, all of which are suitable for large batch production, flexibility, and reproducibility.

The book covers a variety of studies of organic semiconductors, from fundamental electronic states to device applications, including theoretical studies. Furthermore, innovative experimental techniques, e.g., ultrahigh sensitivity photoelectron spectroscopy, photoelectron yield spectroscopy, spin-resolved scanning tunneling microscopy (STM), and a material processing method with optical-vortex and polarization-vortex lasers, are introduced. As this book is intended to serve as a textbook for a graduate level course or as reference material for researchers in organic electronics and nanoscience from electronic states, fundamental science that is necessary to understand the research is described. It does not duplicate the books already written on organic electronics, but focuses mainly on electronic properties that arise from the nature of organic semiconductors (molecular solids). The new experimental methods introduced in this book are applicable to various materials (e.g., metals, inorganic and organic materials). Thus the book is also useful for experts working in physics, chemistry, and related engineering and industrial fields.

Research on advanced energy conversion devices such as solar cells has intensified in the last two decades. A broad landscape of candidate materials and devices were discovered and systematically studied for effective solar energy conversion and utilization. New concepts have emerged forming a rather powerful picture embracing the mechanisms and limitation to efficiencies of different types of devices. The Physics of Solar Energy Conversion introduces the main physico-chemical principles that govern the operation of energy devices for energy conversion and storage, with a detailed view of the principles of solar energy conversion using advanced materials. Key Features include: Highlights recent rapid advances with the discovery of perovskite solar cells and their development. Analyzes the properties of organic solar cells, lithium ion batteries, light emitting diodes and the semiconductor materials for hydrogen production by water splitting. Embraces concepts from nanostructured and highly disordered materials to lead halide perovskite solar cells Takes a broad perspective and comprehensively addresses the fundamentals so that the reader can apply these and assess future developments and technologies in the field. Introduces basic techniques and methods for understanding the materials and interfaces that compose operative energy devices such as solar cells and solar fuel converters.

The field of organic and printed electronics (OPE) is well established in terms of academic, scientific, and technological research. The mass applications, ranging from displays to printed sensors to photovoltaics, are growing and becoming all the more relevant today. This book provides a comprehensive introduction to organic flexible and printed electronics, their fundamental aspects, core technologies, and applications and is authored by international expert practitioners in the field. The book is a key reference resource specially designed to address students in their final undergraduate or beginning graduate studies as well as engineers interested in approaching this field from an application perspective. In this second edition of the book, almost all chapters have been revised and updated. Among others, the second edition includes new chapters on smart textiles and on photovoltaics. The chapter on characterization techniques has been expanded and includes new references to standards. The contents on circular economy, innovation management, and roadmapping chapters have been largely augmented and updated. Finally, the chapter on hands-on experiments includes new set-ups on dye solar cells and supercapacitors.