We have investigated the origin of the experimentally observed change in photoactivity of anatase and rutile TiO2 induced by substitutional N-doping using state-of-the-art density functional theory calculations. Our results show that in both polymorphs N 2p localized states just above the top of the O 2p valence are present. In anatase these states cause a redshift of the absorption band edge towards the visible region. In rutile, instead, this effect is offset by the concomitant N-induced contraction of the O 2p band, resulting in an overall increase of the optical transition energy. Experimental trends are well described by these results.
Di Valentin, C., Pacchioni, G., & Selloni, A. (2004). Origin of the different photoactivity of N-doped anatase and rutile TiO2. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 70(8), 085116-1-085116-4 [10.1103/PhysRevB.70.085116].
Citazione: | Di Valentin, C., Pacchioni, G., & Selloni, A. (2004). Origin of the different photoactivity of N-doped anatase and rutile TiO2. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 70(8), 085116-1-085116-4 [10.1103/PhysRevB.70.085116]. | |
Tipo: | Articolo in rivista - Articolo scientifico | |
Carattere della pubblicazione: | Scientifica | |
Titolo: | Origin of the different photoactivity of N-doped anatase and rutile TiO2 | |
Autori: | Di Valentin, C; Pacchioni, G; Selloni, A | |
Autori: | ||
Data di pubblicazione: | ago-2004 | |
Lingua: | English | |
Rivista: | PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS | |
Digital Object Identifier (DOI): | http://dx.doi.org/10.1103/PhysRevB.70.085116 | |
Appare nelle tipologie: | 01 - Articolo su rivista |