文摘
英文文摘
Chapter 1:Introduction
1.1 Organic light emitting diodes (OLEDs)
1.2 Organic field effect transistors (OFETs)
1.3 Charge transfer properties
1.4 Motivation and survey of the thesis
References
Chapter 2:Quantum chemical methods
2.1 Introduction
2.2 Molecular mechanics
2.3 Chemical and molecular dynamics
2.4 Density functional theory
2.4.1 Time dependent Density functional theory
2.5 Basis set
References
Chapter 3:Explaining the distribution of HOMO and LUMO on individual ligands and Charge transfer properties of mono-substituted derivatives of mer-Alq3
3.1 Introduction
3.2 Computational details
3.3 Results and discussion
3.3.1 Molecular geometries at the ground states
3.3.2 Explaining the distribution of HOMO and LUMO
3.3.3 Electronic structures and absorption properties
3.3.4 Charge transfer properties
3.4 Conclusions
References
Chapter 4:Electronic,optical and charge transfer properties of disubstituted derivatives of mer-Alq3
4.1 Introduction
4.2 Computational details
4.3 Results and discussion
4.3.1 Ground states geometries
4.3.2 Ground states electronic structure
4.3.3 Electronic structure of the first excited states
4.3.4 Photophysical properties
4.3.5 Charge transfer properties
4.3.6 Energy decomposition analysis
4.4 Conclusions
References
Chapter 5:Theoretical investigations of the charge transfer characteristics in dichiorotitanium phthalocyanine (TiCl2Pc) and tin phthalocyanine (SnPc)
5.1 Introduction
5.2 Theoretical background and methodology
5.3 Results and discussion
5.4 Conclusions
References
Chapter 6:Simulation and theoretical investigations of the charge transfer properties of anthracene derivatives
6.1 Introduction
6.2 Theoretical background and methodology
6.3 Results and discussion
6.3.1 Molecular packing
6.3.2 Charge transfer properties
6.4 Conclusions
References
Chapter 7:Packing effect on the transfer integrals and mobility in α,α'-bis(dithieno[3,2-b:2',3'-d]thiophene) (BDT) and its derivatives
7.1 Introduction
7.2 Methodology
7.3 Results and discussion
7.3.1 Electronic structures and optical properties
7.3.2.Molecular mechanics simulations
7.3.3.Charge transfer properties
7.4.Conclusions
References
ACKNOWLEDGMENTS
Dedication
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