CRC Press Electronic Structure of Organic Semiconductors: Polymers and Small Molecules

Electronic Structure of Organic Semiconductors examines quantum chemical methods for calculating the electronic structure and properties of organic semiconductors, both small molecules and polymers. It provides the theoretical tools needed to understand and design materials for organic electronic devices. Intended for graduate students and researchers in organic electronics and related fields, including synthetic organic chemistry, the book describes how computational methods can be applied to the development of organic materials for high-performance solar cells, light-emitting diodes, transistors, sensors, and flexible, wearable and bioelectronic technologies. After introducing basic concepts of solid-state physics, the text presents a comprehensive discussion of molecular orbitals and electronic band theory, followed by a detailed treatment of computational methods based on the Hartree-Fock (HF) approximation and density functional theory (DFT) for predicting molecular geometries, frontier energy levels and band structures. Subsequent chapters address topological defects, charge transport, optical properties, and the electronic structure of interfaces. The book concludes with a detailed case study of PEDOT:PSS, the most widely used transparent conducting polymer. Key Features: New to this edition: a new chapter on the electronic structure of interfaces; expanded coverage of transport phenomena and advanced transport models; enhanced treatment of computational methods; and updated discussions of high-efficiency organic solar cell materials and applications of PEDOT:PSS. Requires only an elementary knowledge of quantum mechanics and linear algebra. Provides a detailed discussion of the Hartree-Fock (HF) self-consistent field method and density functional theory (DFT). Emphasizes practical applications in the design and characterization of organic electronic materials.