Within an ab initio study, based on the application of Many-Body Perturbation Theory approaches on top of ground-state Density Functional Theory calculations, we study the optical behavior of the TiO(2) anatase (001) surface. We focus on the (1 x 1) and the (1 x 4) reconstructions, both experimentally observed, which reveal a different optical response and an anisotropy, in the (001) plane, not present in the bulk phase. The determination of the spatial behavior of the electron-hole photoexcited couple provides a possible explanation of the observed enhanced photocatalytic activity of TiO(2) anatase nanostructures with a high percentage of (001)-(1 x 1) exposed facets.

Excitons at the (001) surface of anatase: Spatial behavior and optical signatures

Chiodo L;
2011-01-01

Abstract

Within an ab initio study, based on the application of Many-Body Perturbation Theory approaches on top of ground-state Density Functional Theory calculations, we study the optical behavior of the TiO(2) anatase (001) surface. We focus on the (1 x 1) and the (1 x 4) reconstructions, both experimentally observed, which reveal a different optical response and an anisotropy, in the (001) plane, not present in the bulk phase. The determination of the spatial behavior of the electron-hole photoexcited couple provides a possible explanation of the observed enhanced photocatalytic activity of TiO(2) anatase nanostructures with a high percentage of (001)-(1 x 1) exposed facets.
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.12610/63173
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 24
  • ???jsp.display-item.citation.isi??? 22
social impact