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

Omotayo Akande Salawu, Alexander Chroneos, Maria Vasilopoulou, Stella Kennou, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

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.
Original languageEnglish (US)
Pages (from-to)9526-9531
Number of pages6
JournalJ. Mater. Chem. C
Volume4
Issue number40
DOIs
StatePublished - 2016

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