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    Determination of the electronic structure and UV-Vis absorption properties of (Na2-xCux)Ta4O11 from first-principle calculations

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    Type
    Article
    Authors
    Harb, Moussab cc
    Masih, Dilshad cc
    Ould-Chikh, Samy cc
    Sautet, Philippe
    Basset, Jean-Marie cc
    Takanabe, Kazuhiro cc
    KAUST Department
    Catalysis for Energy Conversion (CatEC)
    Chemical Science Program
    KAUST Catalysis Center (KCC)
    KAUST Solar Center (KSC)
    Physical Science and Engineering (PSE) Division
    Date
    2013-08-16
    Online Publication Date
    2013-08-16
    Print Publication Date
    2013-08-29
    Permanent link to this record
    http://hdl.handle.net/10754/562920
    
    Metadata
    Show full item record
    Abstract
    Density functional theory (DFT) and density functional perturbation theory (DFPT) were applied to study the structural, electronic, and optical properties of a (Na2-xCux)Ta4O11 solid solution to accurately calculate the band gap and to predict the optical transitions in these materials using the screened coulomb hybrid (HSE06) exchange-correlation formalism. The calculated density of states showed excellent agreement with UV-vis diffuse reflectance spectra predicting a significant red-shift of the band gap from 4.58 eV (calculated 4.94 eV) to 2.76 eV (calculated 2.60 eV) as copper content increased from 0 to 83.3%. The band gap narrowing in these materials, compared to Na2Ta4O11, results from the incorporation of new occupied electronic states, which are strongly localized on the Cu 3d orbitals, and is located within 2.16-2.34 eV just above the valence band of Na2Ta4O11. These new occupied states, however, possess an electronic character localized on Cu, which makes hole mobility limited in the semiconductor. © 2013 American Chemical Society.
    Citation
    Harb, M., Masih, D., Ould-Chikh, S., Sautet, P., Basset, J.-M., & Takanabe, K. (2013). Determination of the Electronic Structure and UV–Vis Absorption Properties of (Na2–xCux)Ta4O11 from First-Principle Calculations. The Journal of Physical Chemistry C, 117(34), 17477–17484. doi:10.1021/jp405995w
    Publisher
    American Chemical Society (ACS)
    Journal
    The Journal of Physical Chemistry C
    DOI
    10.1021/jp405995w
    ae974a485f413a2113503eed53cd6c53
    10.1021/jp405995w
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Chemical Science Program; KAUST Catalysis Center (KCC); KAUST Solar Center (KSC)

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