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Electronic characterization of molecules with application to organic light emitting diodes-- Contents I Introduction 1 1 Introduction 3 1.1 Historical key moments . . . . . . . . . . . . . . . . . . . . . . . . . . 3 1.2 Basic electronic structure and dynamics of -conjugated materials . . . . . 5 1.3 Structure and architecture of organic light emitting diodes . . . . . . . . 8 1.4 Carrier transport . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12 1.5 Efficiency of organic light emitting diodes . . . . . . . . . . . . . . . . 12 1.6 Degradation mechanisms . . . . . . . . . . . . . . . . . . . . . . . . . . 13 1.7 Motivation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13 II Background 15 2 Molecular properties 17 2.1 Emission . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17 2.2 Electron transport . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19 3 Molecular Hamiltonian 21 3.1 Dirac equation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21 3.2 Spin-orbit coupling . . . . . . . . . . . . . . . . . . . . . . . . . . . . 23 3.3 Effective core potentials . . . . . . . . . . . . . . . . . . . . . . . . . 25 4 Computational methods 27 vii 4.1 Density functional theory . . . . . . . . . . . . . . . . . . . . . . . . . . 27 4.2 Response theory . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 31 4.3 Response theory within a density functional theory framework . . . . . . . . 33 III Review of completed work 35 5 Overview of included papers 37 Bibliography 40 [ Last edited by huangda on 2012-1-30 at 17:21 ] |
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