Imaging Science and Photochemistry ›› 2005, Vol. 23 ›› Issue (6): 435-440.DOI: 10.7517/j.issn.1674-0475.2005.06.435

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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

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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