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Electronic Structure of Organic Semiconductors

Polymers and small molecules
Luís Alcácer


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.

About Editors

Luís Alcácer obtained his PhD from the University of California, Riverside. He was a professor at the Instituto Superior Técnico (IST) at Universidade de Lisboa, where he lectured in the areas of chemical physics, solid-state physics and quantum mechanics. He is now an emeritus professor at IST and a senior researcher at Instituto de Telecomunicações. 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.

Table of Contents

Author biography
Fundamental constants
Greek alphabet

1 Introduction
2 Some basic concepts in solid state physics
2.1 Drude model
2.1.1 AC conductivity and optical properties of a metal
2.1.2 Electronic polarizability and permittivity
2.2 Sommerfeld model
2.2.1 Excited states of the Fermi gas. Electrons and holes
Further reading

3 From orbitals to bands
3.1 Orbitals in a chain of atoms
3.2 Importance of the crystal structures
3.2.1 Bravais lattices
3.2.2 Reciprocal space. Reciprocal lattice and Brillouin zone
3.3 Covalent solids. The series C, Si, Ge
Further reading

4 Band theory
4.1 Electrons in a periodic potential. Bloch theorem
4.2 Energy bands from linear combinations of orbitals
4.2.1 One orbital per primitive cell
4.2.2 More than one orbital per primitive cell
4.3 Energy bands in a one-dimensional crystal
4.3.1 One atom per primitive cell
4.3.2 Two atoms per primitive cell
4.3.3 Instabilities in one-dimensional solids. Peierls transition
4.4 Consequences of the band structure in semiconductors
4.4.1 Dynamics of electrons and holes
4.4.2 Density of charge carriers (electrons and holes)
Further reading

5 Orbitals and bands in organic semiconductors
5.1 Energy bands in conjugated polymers
5.1.1 Energy bands in polyacetylene
5.1.2 Energy bands in poly(p-phenylene vinylene) (PPV)
5.2 Electronic structure of small molecule organic semiconductors

6 Computational methods
6.1 Hartree-Fock theory
6.2 Density functional theory (DFT)
6.2.1 Ionization potential, electron affinity and energy gaps
6.3 Molecular orbitals calculated by DFT
6.3.1 Small molecules
6.4 Energy bands calculated by DFT
6.4.1 Band structure of poly(p-phenylene vinylene) (PPV)
6.4.2 Band structure of pentacene
Further reading

7 Topological defects and excitons
7.1 Topological defects. Solitons and polarons
7.2 Electron-hole interactions. Excitons
7.2.1 Ground state and excited states
7.2.2 Wannier excitons
7.2.3 Frenkel excitons
Further reading

8 Transport and optical properties
8.1 Transport properties
8.1.1 Hopping transport
8.1.2 Transport via polaron hopping
8.2 Optical properties
Further reading

9 Case Study. PEDOT:PSS
9.1 Introduction
9.2 Electronic structure
9.3 Electronic and optical properties
9.4 Approaches to improve the electrical conductivity
9.5 Applications

Appendix A
Atomic units
Maxwell equations
Appendix B
Problem hints and solutions


Paperback ISBN: 9780750329606

Ebook ISBN: 9781643271675

DOI: 10.1088/2053-2571/aaddd8

Publisher: Morgan & Claypool Publishers


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