影像科学与光化学 ›› 2005, Vol. 23 ›› Issue (6): 435-440.DOI: 10.7517/j.issn.1674-0475.2005.06.435

• 研究简报 • 上一篇    下一篇

几种二胺类分子空穴传输特性的量子化学分析

沈海军, 付光炬   

  1. 南京航空航天大学航空宇航学院 江苏 南京210016
  • 收稿日期:2005-04-08 修回日期:2005-06-21 出版日期:2005-11-23 发布日期:2005-11-23
  • 通讯作者: 沈海军,E-mail:Shj@nuaa.edu.cn,Tel:025-84892102.

Quantum-Chemical Analyses about the Hole-Transmission Properties of Three Diamine Molecules

SHEN Hai-jun, FU Guang-ju   

  1. School of Aeronautics and Astronautics, Nanjing University of Aeronautics & Astronautics, Nanjing 210016, Jiangsu, P. R. China
  • Received:2005-04-08 Revised:2005-06-21 Online:2005-11-23 Published:2005-11-23

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.

关键词: 量子化学, 电子结构, 二胺类分子, 空穴传输

Abstract: 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.

Key words: quantum-chemical, electronic structure, diamine molecule, hole-transmission

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