Electronic Structure of the Perylene / Zinc Oxide Interface: A Computational Study of Photoinduced Electron Transfer and Impact of Surface Defects
Type
ArticleKAUST Department
KAUST Solar Center (KSC)Laboratory for Computational and Theoretical Chemistry of Advanced Materials
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2015-08-06Online Publication Date
2015-08-06Print Publication Date
2015-08-20Permanent link to this record
http://hdl.handle.net/10754/561401
Metadata
Show full item recordAbstract
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.Citation
Electronic Structure of the Perylene / Zinc Oxide Interface: A Computational Study of Photoinduced Electron Transfer and Impact of Surface Defects 2015:150729212217001 The Journal of Physical Chemistry CPublisher
American Chemical Society (ACS)Additional Links
http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b03596ae974a485f413a2113503eed53cd6c53
10.1021/acs.jpcc.5b03596