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.
|Number of pages||6|
|Journal||Journal of Materials Chemistry C Materials for optical, magnetic and electronic devices|
|Publication status||Published - 29 Sep 2016|
Bibliographical noteThis paper will be added to Curve on 29/9/17 after a 12 month embargo period.
Akande, S. O., Chroneos, A., Vasilopoulou, M., Kennou, S., & Schwingenschlögl, U. (2016). Vacancy formation in MoO3: hybrid density functional theory and photoemission experiments. Journal of Materials Chemistry C Materials for optical, magnetic and electronic devices, 4(40), 9526-9531. https://doi.org/10.1039/C6TC02571D