电子传输材料1,3,4-噁二唑衍生物和1,2,4-三唑衍生物的DFT研究

DFT Study on Two Kinds of Electron-transport Materials: 1,3,4-oxadiazole Derivatives and 1,2,4-triazole Derivatives

采用密度泛函理论B3LYP方法,对1,3,4噁二唑衍生物和1,2,4三唑衍生物两类电子传输材料在中性、阴离子态和阳离子态下分别进行几何结构优化计算.结果表明,1,3,4噁二唑衍生物的电子传输过程主要是分子内噁二唑上的N→O电子转移,1,2,4三唑衍生物的电子传输过程主要是分子内三唑上N(双键)→N(单键)以及三唑环向与N相连的苯环电子转移.当其苯环上3位被拉电子基团取代后,其电子传输性能提高;而被给电子基团取代后,电子传输性能降低.

The simplest organic light-emitting-diode （OLED） device is a two layer device of： ITO/HTL/ETL/Mg：Ag, in which HTL or ETL can act as light emitter. The mobilities of charge are important in optimizing the performance of OLED devices, as high mobilities reduce the resistance of the device leading to greater power efficiency. The electron-transport in the organic solid can be viewed as an electron hopping process. By means of DFT （B3LYP） methods, the structures of two kinds of electron-transport materials in neutral, cationic and anionic states were optimized. The results suggest that the process of electronic transmission of 2,5-diphenyl-1,3,4- oxadiazole is mainly the N→O transferences, the process of electronic transmission of 3,4,5-triphenyl-1,2,4- triazole is mainly the N（ double linkage）→N（ single linkage ） transferences and the transition from the triazole ring to the benzene ring connected with the N atom. The third position of the benzene ring was substituted by the electron acceptor groups, the electronic transmission performance was enhanced, while it was substituted by the electron donor groups, the electronic transmission performance was reduced.