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[×ÊÔ´] OLEDÍâ¹ú²©Ê¿ÂÛÎÄ-ÀíÂÛÑо¿

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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