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 TiO2 anatase (001) surface. We focus on the (1 × 1) and the (1 × 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 TiO2 anatase nanostructures with a high percentage of (001)-(1 × 1) exposed facets.
Giorgi, G., Palummo, M., Chiodo, L., Yamashita, K. (2011). Excitons at the (001) surface of anatase: spatial behavior and optical signatures. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 84, 073404 [10.1103/PhysRevB.84.073404].
Excitons at the (001) surface of anatase: spatial behavior and optical signatures
PALUMMO, MAURIZIA;
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 TiO2 anatase (001) surface. We focus on the (1 × 1) and the (1 × 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 TiO2 anatase nanostructures with a high percentage of (001)-(1 × 1) exposed facets.Questo articolo è pubblicato sotto una Licenza Licenza Creative Commons
