| Summary: | 博士 === 淡江大學 === 化學學系 === 90 === This thesis comprises two parts: 1. the quantum mechanics studies on electronic and spectrum properties of pyrene and its derivatives; 2. the calculations of the structures and energies diagram for triphenylamine derivatives, which are applied in OLED for hole transport materials.
The first part of my work, the ab initio ( HF, DFT and MP2 ) and semiempirical ( AM1, PM3 and ZINDO ) methods have been used to generate the geometric structures, ionization energy, electronic affinity, energy level diagram and electronic spectrum of pyrene and its derivatives. The substituents effect with different substited positions of the compounds has been investigated in this study also. This calculation results may be used for the molecular design for developing the new electronic materials.
The second part of my work, the quantum chemistry calculation method have been used to generated the physical properties of triphenylamine with OLED device as HTL materials. The geometric structures, ionization energy, electronic affinity and energy level diagram ( HOMO and LUMO ) have been determinated also.
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