Probing electronic structure of stoichiometric and defective SnO2

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DOIResolve DOI: http://doi.org/10.1103/PhysRevB.95.245206
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TypeArticle
Journal titlePhysical Review B
ISSN2469-9950
2469-9969
Volume95
Issue24
Article number245206
AbstractThe electronic structure of stoichiometric tin dioxide (SnO2) is studied by probing its unoccupied states using the fine structure in the electron energy-loss spectra (EELS) at the oxygen-K (O-K) edge. The spectral measurements were performed both at room and at high temperatures (773 K) and compared to ab initio calculations carried out using the real-space multiple-scattering and linearized augmented-plane-wave methods. Important many-body effects are included via quasiparticle corrections calculated within the many-pole GW self-energy approximation. An additional energy-dependent damping is calculated to account for vibrational effects. Results from this paper demonstrated that quantitative agreement between theoretical and experimental spectra can be obtained when nonspherical potentials and quasiparticle self-energy effects are considered and vibrational broadening is included. Modifications of the electronic structure by single oxygen vacancies, both in the bulk and at the (110) surface, also are predicted. Our predictions support the use of O-K EELS as a probe of the defect structures in SnO2 surfaces and nanoparticles.
Publication date
PublisherAmerican Physical Society
LanguageEnglish
AffiliationNational Institute for Nanotechnology; National Research Council Canada
Peer reviewedYes
NPARC number23002385
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Record identifier5f1dfe7c-d870-495f-948e-d820601e42e8
Record created2017-10-26
Record modified2017-10-26
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