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*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

9 Citations (Scopus)

Abstract

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
Pages (from-to)18843-18858
Number of pages16
JournalJournal of Physical Chemistry C
Volume119
Issue number33
DOIs
Publication statusPublished - 29 Jul 2015
MoE publication typeA1 Journal article-refereed

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