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

Handle URI:
http://hdl.handle.net/10754/622492
Title:
Vacancy formation in MoO3: hybrid density functional theory and photoemission experiments
Authors:
Salawu, Omotayo Akande ( 0000-0003-0576-0204 ) ; Chroneos, Alexander; Vasilopoulou, Maria; Kennou, Stella; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
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.
Publisher:
Royal Society of Chemistry (RSC)
Journal:
J. Mater. Chem. C
Issue Date:
29-Sep-2016
DOI:
10.1039/c6tc02571d
Type:
Article
ISSN:
2050-7526; 2050-7534
Sponsors:
The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
Additional Links:
http://pubs.rsc.org/en/Content/ArticleLanding/2016/TC/C6TC02571D
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorSalawu, Omotayo Akandeen
dc.contributor.authorChroneos, Alexanderen
dc.contributor.authorVasilopoulou, Mariaen
dc.contributor.authorKennou, Stellaen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2017-01-02T09:28:34Z-
dc.date.available2017-01-02T09:28:34Z-
dc.date.issued2016-09-29en
dc.identifier.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.en
dc.identifier.issn2050-7526en
dc.identifier.issn2050-7534en
dc.identifier.doi10.1039/c6tc02571den
dc.identifier.urihttp://hdl.handle.net/10754/622492-
dc.description.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.en
dc.description.sponsorshipThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).en
dc.publisherRoyal Society of Chemistry (RSC)en
dc.relation.urlhttp://pubs.rsc.org/en/Content/ArticleLanding/2016/TC/C6TC02571Den
dc.titleVacancy formation in MoO3: hybrid density functional theory and photoemission experimentsen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalJ. Mater. Chem. Cen
dc.contributor.institutionDepartment of Materials, Imperial College, London SW7 2AZ, UKen
dc.contributor.institutionFaculty of Engineering and Computing, Coventry University, Priory Street, Coventry CV1 5FB, UKen
dc.contributor.institutionInstitute of Nanoscience and Nanotechnology (INN), National Center for Scientific Research Demokritos, 15310 Aghia Paraskevi, Athens, Greeceen
dc.contributor.institutionDepartment of Chemical Engineering, University of Patras, Greeceen
kaust.authorSalawu, Omotayo Akandeen
kaust.authorSchwingenschlögl, Udoen
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