Paper Title:
Investigation of Electronic Structures of F-Doped TiO2 by First-Principles Calculation
  Abstract

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, H. Du, L. S. Wen, "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
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Price
$32.00
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