Electronic Structure of Tin Dioxide Thin Films

The electronic structure of tin dioxide (001) nanofilms in a wide range of thicknesses is modeled by the method of linearized augmented plane waves in the framework of density functional theory in the generalized gradient approximation. The spectra of the total and local partial densities of electro...

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Veröffentlicht in:Surface investigation, x-ray, synchrotron and neutron techniques x-ray, synchrotron and neutron techniques, 2023-08, Vol.17 (4), p.926-933
Hauptverfasser: Manyakin, M. D., Kurganskii, S. I.
Format: Artikel
Sprache:eng
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Zusammenfassung:The electronic structure of tin dioxide (001) nanofilms in a wide range of thicknesses is modeled by the method of linearized augmented plane waves in the framework of density functional theory in the generalized gradient approximation. The spectra of the total and local partial densities of electronic states characterizing the electronic structure of atoms spread out in various layers of the films under consideration are calculated. It is shown that the influence of the surface leads to the appearance of energy features of the density of states localized in the band gap. A model describing the layered transformation of the electronic structure during the transition from the surface to the bulk of the SnO 2 crystal is proposed. A SnO 2 (001) film with a thickness of 8 unit cells is considered as the model object. It is found that the surface electronic states arising in the band gap in SnO 2 (001) films are strongly localized in space, i.e., their density drops to almost zero by the third atomic layer from the surface. The applicability of the combined use of the layered superlattice method and the core hole method for modeling the X-ray absorption spectra in the nanofilms is considered. It is established that, when calculating the X-ray absorption near edge structure (XANES) spectra for atoms in the surface layer of SnO 2 nanofilms, the influence exerted by the surface is significantly greater than the influence exerted by the core hole. Therefore, when calculating the XANES spectra for atoms in the surface layer of nanofilms, the core hole can be neglected in the first approximation.
ISSN:1027-4510
1819-7094
DOI:10.1134/S1027451023040286