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

Handle URI:
http://hdl.handle.net/10754/561401
Title:
Electronic Structure of the Perylene / Zinc Oxide Interface: A Computational Study of Photoinduced Electron Transfer and Impact of Surface Defects
Authors:
Li, Jingrui; Li, Hong; Winget, Paul; Bredas, Jean-Luc ( 0000-0001-7278-4471 )
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.
KAUST Department:
Solar and Photovoltaic Engineering Research Center (SPERC)
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 C
Journal:
The Journal of Physical Chemistry C
Issue Date:
29-Jul-2015
DOI:
10.1021/acs.jpcc.5b03596
Type:
Article
ISSN:
1932-7447; 1932-7455
Additional Links:
http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b03596
Appears in Collections:
Articles; Solar and Photovoltaic Engineering Research Center (SPERC)

Full metadata record

DC FieldValue Language
dc.contributor.authorLi, Jingruien
dc.contributor.authorLi, Hongen
dc.contributor.authorWinget, Paulen
dc.contributor.authorBredas, Jean-Lucen
dc.date.accessioned2015-08-02T13:53:44Zen
dc.date.available2015-08-02T13:53:44Zen
dc.date.issued2015-07-29en
dc.identifier.citationElectronic 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 Cen
dc.identifier.issn1932-7447en
dc.identifier.issn1932-7455en
dc.identifier.doi10.1021/acs.jpcc.5b03596en
dc.identifier.urihttp://hdl.handle.net/10754/561401en
dc.description.abstractThe 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.en
dc.language.isoenen
dc.relation.urlhttp://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b03596en
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b03596.en
dc.titleElectronic Structure of the Perylene / Zinc Oxide Interface: A Computational Study of Photoinduced Electron Transfer and Impact of Surface Defectsen
dc.typeArticleen
dc.contributor.departmentSolar and Photovoltaic Engineering Research Center (SPERC)en
dc.identifier.journalThe Journal of Physical Chemistry Cen
dc.eprint.versionPost-printen
dc.contributor.institutionSchool of Chemistry and Biochemistry, Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, GA 30332-0400, USAen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorBredas, Jean-Lucen
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