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    Predicting suitable optoelectronic properties of monoclinic VON semiconductor crystals for photovoltaics using accurate first-principles computations

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    Type
    Article
    Authors
    Harb, Moussab cc
    KAUST Department
    Physical Sciences and Engineering (PSE) Division
    KAUST Catalysis Center (KCC)
    Date
    2015-08-26
    Permanent link to this record
    http://hdl.handle.net/10754/576459
    
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    Abstract
    Using accurate first-principles quantum calculations based on DFT (including the perturbation theory DFPT) with the range-separated hybrid HSE06 exchange-correlation functional, we predict essential fundamental properties (such as bandgap, optical absorption coefficient, dielectric constant, charge carrier effective masses and exciton binding energy) of two stable monoclinic vanadium oxynitride (VON) semiconductor crystals for solar energy conversion applications. In addition to the predicted band gaps in the optimal range for making single-junction solar cells, both polymorphs exhibit relatively high absorption efficiencies in the visible range, high dielectric constants, high charge carrier mobilities and much lower exciton binding energies than the thermal energy at room temperature. Moreover, their optical absorption, dielectric and exciton dissociation properties are found to be better than those obtained for semiconductors frequently utilized in photovoltaic devices like Si, CdTe and GaAs. These novel results offer a great opportunity for this stoichiometric VON material to be properly synthesized and considered as a new good candidate for photovoltaic applications.
    Citation
    Predicting suitable optoelectronic properties of monoclinic VON semiconductor crystals for photovoltaics using accurate first-principles computations 2015 Phys. Chem. Chem. Phys.
    Publisher
    Royal Society of Chemistry (RSC)
    Journal
    Phys. Chem. Chem. Phys.
    ISSN
    1463-9076
    1463-9084
    DOI
    10.1039/C5CP03924J
    PubMed ID
    26351755
    Additional Links
    http://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C5CP03924J
    ae974a485f413a2113503eed53cd6c53
    10.1039/C5CP03924J
    Scopus Count
    Collections
    Articles; Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)

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