Electronic Structure of Organic Semiconductors

Preface Acknowledgements Author biography Fundamental constants Greek alphabet
1 Introduction Bibliography 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 Problems Bibliography
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 Problems Bibliography
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 Problems Bibliography
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 Problems Bibliography
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 Problems Bibliography
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 Problems Bibliography
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 Problems Bibliography
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 Problems Bibliography
Appendix A Atomic units Maxwell equations Appendix B Problem hints and solutions