Vacancy formation in MoO3: hybrid density functional theory and photoemission experiments
AuthorsSalawu, Omotayo Akande
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Permanent link to this recordhttp://hdl.handle.net/10754/622492
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AbstractMolybdenum 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.
CitationAkande 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.
SponsorsThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
PublisherRoyal Society of Chemistry (RSC)
JournalJ. Mater. Chem. C