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

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

doi:10.1039/c6tc02571d

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

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

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26 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 language	English (US)
Pages (from-to)	9526-9531
Number of pages	6
Journal	J. Mater. Chem. C
Volume	4
Issue number	40
DOIs	https://doi.org/10.1039/c6tc02571d
State	Published - 2016

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).

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10.1039/c6tc02571d

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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.",

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AU - Salawu, Omotayo Akande

AU - Chroneos, Alexander

AU - Vasilopoulou, Maria

AU - Kennou, Stella

AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).

PY - 2016

Y1 - 2016

N2 - 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.

AB - 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.

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DO - 10.1039/c6tc02571d

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JO - J. Mater. Chem. C

JF - J. Mater. Chem. C

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

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