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

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    acs2Ejpcc2E5b03596.pdf
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    PDF
    Description:
    Accepted Manuscript
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    Type
    Article
    Authors
    Li, Jingrui
    Li, Hong cc
    Winget, Paul
    Bredas, Jean-Luc cc
    KAUST 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
    2015-08-06
    Online Publication Date
    2015-08-06
    Print Publication Date
    2015-08-20
    Permanent link to this record
    http://hdl.handle.net/10754/561401
    
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    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.
    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
    Publisher
    American Chemical Society (ACS)
    Journal
    The Journal of Physical Chemistry C
    DOI
    10.1021/acs.jpcc.5b03596
    Additional Links
    http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b03596
    ae974a485f413a2113503eed53cd6c53
    10.1021/acs.jpcc.5b03596
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; KAUST Solar Center (KSC)

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