摘要
以TPD、TTB及NPB等二胺类空穴传输材料分子为研究对象,采用PM3半经验量子化学与DFT方法,计算了这3种分子未充电及充电时的几何构型、分子能量、HOMO与LUMO轨道及其能隙、分子净电荷分布与偶极距;同时,根据计算结果对比和分析了这3种分子的空穴传输能力.研究表明:NPB分子的空穴传输能力最为优越;3种分子的N原子部位均具有高的空穴迁移率.
With the uncharged and charged diamine molecules of TPD, TTB and NPB as the investigated objects, PM3 semi-empirical quantum chemistry and DFT calculations were performed to obtain the geometric configuration, energy, HOMO and LUMO energy-levels, net charge distribution, and dipole moment. According to the obtained results, hole-transmission properties of three molecules were compared and analyzed. It is shown that, of the three molecules, NPB has the most excellent hole-transmission capability, and, all the three molecules have high hole-transmission rate in the locations of their N-atoms.
出处
《感光科学与光化学》
EI
CSCD
2005年第6期435-440,共6页
Photographic Science and Photochemistry
关键词
量子化学
电子结构
二胺类分子
空穴传输
quantum-chemical
electronic structure
diamine molecule
hole-transmission
