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].

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

DI VALENTIN, CRISTIANA;PACCHIONI, GIANFRANCO;
2004-08

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
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].
DI VALENTIN, C; Pacchioni, G; Selloni, A
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: http://hdl.handle.net/10281/14508
Citazioni
  • Scopus 519
  • ???jsp.display-item.citation.isi??? 378
Social impact