Electronic Structure of Organic Semiconductors

Written from the perspective of an experimental chemist, this book puts together some of the fundamentals from chemistry, solid-state physics and quantum chemistry to help with understanding and predicting the electronic and optical properties of organic semiconductors. The text is intended to assist graduate students and researchers in the field of organic electronics to use theory to design more efficient materials for organic electronic devices such as organic solar cells, light-emitting diodes and field-effect transistors. After addressing some of the basics in solid-state physics, a comprehensive introduction to molecular orbitals and band theory leads into a description of computational methods based on Hartree–Fock and density functional theory (DFT) – for predicting geometry conformations – frontier levels and energy band structures. Topological defects and transport and optical properties are then addressed, and one of the most commonly used transparent conducting polymers, PEDOT:PSS, is described in detail.