Written in the perspective of an experimental chemist, this book puts together some fundamentals from chemistry, solid state physics and quantum chemistry, to help with understanding and predicting the electronic and optical properties of organic semiconductors, both polymers and small molecules. 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 basic topics in solid state physics, a comprehensive introduction to molecular orbitals and band theory leads to 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 some detail as a case study.
Table of Contents
Introduction
Some basic concepts in solid state physics
From orbitals to bands
Band theory
Orbitals and bands in organic semiconductors
Computational methods
Topological defects and excitons
Transport and optical properties
About the Author(s)
Luis Alcacer, Instituto de Telecomunicacoes and Instituto Superior Tecnic
Luis Alcacer obtained his PhD from the University of California, Riverside. He was a Professor at Instituto Superior Tecnico (IST- Universidade de Lisboa), where he lectured in the areas of Chemical Physics, Solid State Physics and Quantum Mechanics. He is now Emeritus Professor at IST and senior researcher at Instituto de Telecomunicacoes. He is the author of two books in Portuguese:
Introduction to Quantum Mechanics with Applications to Modern Computational Chemistry and
The Devil in the Quantum World.
