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) [10.1103/PhysRevB.70.085116].

Origin of the different photoactivity of N-doped anatase and rutile TiO2

DI VALENTIN, CRISTIANA;PACCHIONI, GIANFRANCO;
2004

Abstract

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.
Articolo in rivista - Articolo scientifico
fotoattività, ossid seminconduttori, drogaggio, risonanza di spin elettronico, DFT
English
ago-2004
70
8
085116
none
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) [10.1103/PhysRevB.70.085116].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/14508
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