First-Principles Study of Nonmetal-Doped Titanium Oxides

Gao, Xue; Shang, Jia Xiang; Zhang, Yue

doi:10.4028/www.scientific.net/KEM.336-338.2507

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Home Key Engineering Materials High-Performance Ceramics IVFirst-Principles Study of Nonmetal-Doped Titanium...

First-Principles Study of Nonmetal-Doped Titanium Oxides

Abstract:

The electronic structures of anatase titanium oxides (TiO2) substitutional doping with N, F, C, P and S for O have been studied by first-principles method based on the density functional theory. The lattice distortion and densities of states of nonmetal-doped anatase TiO2 as well as photocatalytic activity were discussed. Comparing the effects of these five nonmetal ions (N, F, C, P and S) in the anatase TiO2, the substitutional doping of N is the most effective to get better visible-light activity because of its least lattice distortion and a large band-gap narrowing effect and the suitable relative position of the impurity states in band gap.

Info:

Periodical:

Key Engineering Materials (Volumes 336-338)

Main Theme:

High-Performance Ceramics IV

Edited by:

Wei Pan and Jianghong Gong

Pages:

2507-2509

DOI:

10.4028/www.scientific.net/KEM.336-338.2507

Citation:

X. Gao et al., "First-Principles Study of Nonmetal-Doped Titanium Oxides", Key Engineering Materials, Vols. 336-338, pp. 2507-2509, 2007

Online since:

April 2007

Authors:

Xue Gao, Jia Xiang Shang, Yue Zhang

Keywords:

Density of States (DOS), First-Principle, TiO₂

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$35.00

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