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

Jingrui Li, Hong Li, Paul Winget, Jean-Luc Bredas

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

The electronic properties of dye-sensitized semiconductor surfaces consisting of pery- lene 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
JournalThe Journal of Physical Chemistry C
Volume119
Issue number33
DOIs
StatePublished - Aug 6 2015

Fingerprint

Dive into the research topics of 'Electronic Structure of the Perylene / Zinc Oxide Interface: A Computational Study of Photoinduced Electron Transfer and Impact of Surface Defects'. Together they form a unique fingerprint.

Cite this