Surface modification of indium-tin-oxide via self-assembly of a donor-acceptor complex: A density functional theory study

Hong Li*, Paul Winget, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

The authors study at the density-functional theory level the modification of the electronic structure of the ITO surface upon self-assembly of a monolayer of t-butyl carbazole-substituted phosphonic acid molecules and subsequent p-doping. The results of the calculations point to the existence of two channels for charge transfer. These channels can enhance hole injection between ITO and a hole-transport overlayer through the chemically-modified interface.

Original languageEnglish (US)
Pages (from-to)687-693
Number of pages7
JournalAdvanced Materials
Volume24
Issue number5
DOIs
StatePublished - Feb 2 2012

Keywords

  • charge transfer
  • density functional theory calculations
  • donor-acceptor complex
  • energy-level alignment
  • self-assembled monolayer

ASJC Scopus subject areas

  • Materials Science(all)
  • Mechanics of Materials
  • Mechanical Engineering

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