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    Vacancy formation in MoO3: hybrid density functional theory and photoemission experiments

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    Type
    Article
    Authors
    Salawu, Omotayo Akande cc
    Chroneos, Alexander
    Vasilopoulou, Maria
    Kennou, Stella
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2016
    Permanent link to this record
    http://hdl.handle.net/10754/622492
    
    Metadata
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    Abstract
    Molybdenum oxide (MoO3) is an important material that is being considered for numerous technological applications, including catalysis and electrochromism. In the present study, we apply hybrid density functional theory to investigate O and Mo vacancies in the orthorhombic phase. We determine the vacancy formation energies of different defect sites as functions of the electron chemical potential, addressing different charge states. In addition, we investigate the consequences of defects for the material properties. Ultraviolet photoemission spectroscopy is employed to study the valence band of stoichiometric and O defective MoO3. We show that O vacancies result in occupied in-gap states.
    Citation
    Akande SO, Chroneos A, Vasilopoulou M, Kennou S, Schwingenschlögl U (2016) Vacancy formation in MoO3: hybrid density functional theory and photoemission experiments. J Mater Chem C 4: 9526–9531. Available: http://dx.doi.org/10.1039/c6tc02571d.
    Sponsors
    The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
    Publisher
    Royal Society of Chemistry (RSC)
    Journal
    J. Mater. Chem. C
    DOI
    10.1039/c6tc02571d
    Additional Links
    http://pubs.rsc.org/en/Content/ArticleLanding/2016/TC/C6TC02571D
    ae974a485f413a2113503eed53cd6c53
    10.1039/c6tc02571d
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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