Electronic Structure of the Perylene-Zinc Oxide Interface: Computational Study of Photoinduced Electron Transfer and Impact of Surface Defects

Jingrui Li, Hong Li, Paul Winget, Jean Luc Brédas

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10 Scopus citations


The electronic properties of dye-sensitized semiconductor surfaces consisting of perylene chromophores chemisorbed on zinc oxide via different spacer-anchor groups have been studied at the density-functional-theory level. The energy distributions of the donor states and the rates of photoinduced electron transfer from dye to surface are predicted. We evaluate in particular the impact of saturated versus unsaturated aliphatic spacer groups inserted between the perylene chromophore and the semiconductor as well as the influence of surface defects on the electron-injection rates.

Original languageEnglish (US)
Pages (from-to)18843-18858
Number of pages16
JournalJournal of Physical Chemistry C
Issue number33
StatePublished - Aug 20 2015
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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