Density functional theory study of the geometric structure and energetics of triphenylamine-based hole-transporting molecules

M. Malagoli, Jean-Luc Bredas*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

399 Scopus citations

Abstract

We compare the geometric and electronic structures of triphenylamine and N,N,′-diphenyl-N,N′-bis(3-methylphenyl)-(1,1′-biphenyl)-4, 4′-diamine (TPD), two widely used models for hole-transporting molecules. It is seen that triphenylamine and TPD display significantly different properties, the biphenyl segment playing a major role in the latter. We also evaluate, for the two compounds, the reorganization energy involved in the electron-transfer process from a neutral molecule to a hole-containing molecule (radical-cation).

Original languageEnglish (US)
Article number14292
Pages (from-to)13-17
Number of pages5
JournalChemical Physics Letters
Volume327
Issue number1-2
DOIs
StatePublished - Jan 1 2000

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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