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Organic small molecule hole transport material structure and the reorganization energy DFT Study

Author: MiShiZhen
Tutor: ChenDeZhan
School: Shandong Normal University
Course: Physical and chemical
Keywords: N, N'- diphenyl -N, N'- bis (3 - methylphenyl ) -1,1 ' - biphenyl- 4, 4' - diamine Hole transport Reorganization energy Quantum chemical calculations
CLC: O641.1
Type: Master's thesis
Year: 2005
Downloads: 163
Quote: 0
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Abstract


Electron transfer processes in chemistry , physics , life sciences and materials science and other fields prevalent for decades has been widespread concern in the international academic community , is a contemporary chemical research topics at the forefront of the field . Longitudinal electron transfer issues on the international academic research status , many studies focused on the following two aspects : First, the theory of electron transfer system improvement and development. Although Marcus electron transfer theory has achieved great success , but the theory itself, there are still many imperfections, the need for further innovative research . Other hand, with the continuous electron transfer theory to other interdisciplinary , penetration, based on the formation of a number of new areas of electron transfer process , and how the different areas of the different characteristics of the electron transfer process , using chemical methods to study the theory of electron transfer processes , at the quantum level investigate electron transfer mechanism , the establishment of various micro and macro indicators of organic correlation between phenomena reveal the microstructure associated with electron transfer rules , but also an important task for theorists . We study the hole transport process can be described as the electron transfer process. Electroluminescent device contains a hole transport layer, the basic role of the hole in the device is to improve the transmission rate of the electronic barrier and effectively in the light emitting layer , the realization of the carriers between the maximum complex , improve the luminous efficiency . At the same time , reducing the hole injection process in the energy barrier , improve the hole injection efficiency , thereby improving brightness of the device efficiency and lifetime. In this thesis, using the program package Gaussian98 DFT (DFT) method , the application of quantum computing around the TPD hole transporting small organic molecules can change the course of restructuring , launched a series of research work. By Marcus theory of electron transfer theory as the basic research , the choice of the same nature with the literature parameters reorganization energy λ, redesigned series of TPD derivatives are calculated and compared with the literature , got some good results . ( 1 ) that the TPA as a monomer ratio of TPD biphenyl TPD in part can better reflect the overall

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CLC: > Mathematical sciences and chemical > Chemistry > Physical Chemistry ( theoretical chemistry ),chemical physics > Structural Chemistry > Chemical bond theory
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