Investigation of Electronic Structures of F-Doped TiO2 by First-Principles Calculation

Abstract:

Article Preview

F-doped TiO2 has exhibited superior photocatalytic activity. However, its electronic structures and photocatalysis mechanism are still unclear. In the present work, the structural optimization and electronic structure of F-doped anatase TiO2 have been investigated by means of the first-principles pseudopotential total energy method. It has been demonstrated that F doping would modify the valence band at the lower energy direction in the F-doped TiO2. Calculation results confirm that doping of fluorine would not shift the absorption edge into the visible light region. Instead, we attributed its photocatalytic activity to the enhancement of the oxidative power of F-doped TiO2.

Info:

Periodical:

Materials Science Forum (Volumes 620-622)

Edited by:

Hyungsun Kim, JienFeng Yang, Tohru Sekino and Soo Wohn Lee

Pages:

647-650

DOI:

10.4028/www.scientific.net/MSF.620-622.647

Citation:

Y. Cui et al., "Investigation of Electronic Structures of F-Doped TiO2 by First-Principles Calculation", Materials Science Forum, Vols. 620-622, pp. 647-650, 2009

Online since:

April 2009

Export:

Price:

$35.00

In order to see related information, you need to Login.

In order to see related information, you need to Login.