TY - JOUR
T1 - Vacancy formation in MoO3: hybrid density functional theory and photoemission experiments
AU - Akande, Salawu Omotayo
AU - Chroneos, Alexander
AU - Vasilopoulou, Maria
AU - Kennou, Stella
AU - Schwingenschlögl, Uda
PY - 2016/9/29
Y1 - 2016/9/29
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.
U2 - 10.1039/C6TC02571D
DO - 10.1039/C6TC02571D
M3 - Article
SN - 2050-7526
SN - 2050-7534
VL - 4
SP - 9526
EP - 9531
JO - Journal of Materials Chemistry C Materials for optical, magnetic and electronic devices
JF - Journal of Materials Chemistry C Materials for optical, magnetic and electronic devices
IS - 40
ER -