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Density functional study of oxygen vacancies at the SnO2 surface and subsurface sites (Articolo in rivista)

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Density functional study of oxygen vacancies at the SnO2 surface and subsurface sites (Articolo in rivista) (literal)

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Alternative label

Trani, F; Causa, M; Ninno, D; Cantele, G; Barone, V (2008)
Density functional study of oxygen vacancies at the SnO2 surface and subsurface sites
in Physical review. B, Condensed matter and materials physics
(literal)

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\"[Trani, F.; Ninno, D.; Cantele, G.] Univ Naples Federico 2, Coherentia CNR INFM, I-80126 Naples, Italy; [Trani, F.; Ninno, D.; Cantele, G.] Univ Naples Federico 2, Dipartimento Sci Fisiche, I-80126 Naples, Italy; [Causa, M.; Barone, V.] Univ Naples Federico 2, Dipartimento Chim, I-80126 Naples, Italy; [Barone, V.] CNR, Ist Proc Chimicofisici, Area Ric, I-56124 Pisa, Italy (literal)

Titolo

Density functional study of oxygen vacancies at the SnO2 surface and subsurface sites (literal)

Abstract

Oxygen vacancies at the SnO2 (110) and (101) surface and subsurface sites have been studied in the framework of density functional theory by using both all-electron Gaussian and pseudopotential plane-wave methods. The all-electron calculations have been performed using the B3LYP exchange-correlation functional with accurate estimations of energy gaps and density of states. We show that bulk oxygen vacancies are responsible for the appearance of a fully occupied flat energy level lying at about 1 eV above the top valence band and an empty level resonant with the conduction band. Surface oxygen vacancies strongly modify the surface band structures with the appearance of intragap states covering most of the forbidden energy window, or only a small part of it, depending on the vacancy depth from the surface. Oxygen vacancies can account for electron affinity variations with respect to the stoichiometric surfaces as well. A significant support to the present results is found by comparing them to the available experimental data. (literal)

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