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First-principles study of atomic structure and electronic properties of Si and F doped anatase TiO2

Li H., Chen L., Liu S., Li C., Meng J., Wang Z.

Materials Science Poland

2015

Vol. 33, No. 3

549--554

Chemical doping represents one of the most effective ways in engineering electronic structures of anatase TiO2 for practical applications. Here, we investigate formation energies, geometrical structures, and electronic properties of Si-, F-doped and Si/F co-doped anatase TiO2 by using spin-polarized density functional theory calculation. We find that the co-doped TiO2 is thermodynamically more favorable than the Si- and F-doped TiO2. Structural analysis shows that atomic impurity varies crystal constants slightly. Moreover, all the three doped systems show a pronounced narrowing of band gap by 0.33 eV for the F-doped TiO2, 0.17 eV for the Si-doped TiO2, and 0.28 eV for the Si/F-co-doped TiO2, which could account for the experimentally observed redshift of optical absorption edge. Our calculations suggest that the Si/F-co-doping represents an effective way in tailoring electronic structure and optical properties of anatase TiO2.

On commutative residual ponoids

Meng J.

Demonstratio Mathematica

1998

Vol. 31, nr 1

11-17

In the present paper we prove the following r