Vacancy formation in MoO3: hybrid density functional theory and photoemission experiments
Type
ArticleAuthors
Salawu, Omotayo Akande
Chroneos, Alexander
Vasilopoulou, Maria
Kennou, Stella
Schwingenschlögl, Udo

KAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2016Permanent link to this record
http://hdl.handle.net/10754/622492
Metadata
Show full item recordAbstract
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. CAdditional Links
http://pubs.rsc.org/en/Content/ArticleLanding/2016/TC/C6TC02571Dae974a485f413a2113503eed53cd6c53
10.1039/c6tc02571d