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    Photoelectrochemical properties of the CT1 dye: A DFT study

    Access Status
    Fulltext not available
    Authors
    Camino, B.
    De La Pierre, Marco
    Ferrari, A.
    Date
    2013
    Type
    Journal Article
    
    Metadata
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    Citation
    Camino, B. and De La Pierre, M. and Ferrari, A. 2013. Photoelectrochemical properties of the CT1 dye: A DFT study. Journal of Molecular Structure. 1046: pp. 116-123.
    Source Title
    Journal of Molecular Structure
    DOI
    10.1016/j.molstruc.2013.04.010
    ISSN
    00222860
    School
    Department of Applied Chemistry
    URI
    http://hdl.handle.net/20.500.11937/19662
    Collection
    • Curtin Research Publications
    Abstract

    We report a comprehensive computational study on the electronic and optical properties of a hemi-squaraine organic dye recently proposed for Dye Sensitized Solar Cells (DSSCs) applications. Ground and excited state properties have been computed within DFT and TD-DFT approaches, respectively. Results from 10 different functionals ranging from pure GGA (mPW91 and PBE), to global hybrids (B3LYP, PBE0, mPW1K and M05-2X) and range separated hybrids (ω-B97X, LC-ωPBE, CAM-B3LYP and HSE06) have been analyzed and compared to available experimental data. Aggregation effects on the electrochemical and optical properties of the dye have been also analyzed.

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