Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1811357 | Physica B: Condensed Matter | 2011 | 7 Pages |
Abstract
The crystal structure, energy band structure and optical absorption of the N,V-doped and N,Na-doped anatase are studied by means of the first-principle pseudo-potential plane wave and linear muffin-tin orbitals methods. We show that the nitrogen and vanadium atoms have a tendency to form covalently bonded pairs. The crystal lattice distortions associated with doping essentially affect the optical absorption. With doping the impurity bands emerge in the band gap of the host anatase, however, a noticeable increase of optical absorption takes place at the energy only above 3 eV. Possible impact of this effect on the photocatalytic activity of the doped anatase is outlined.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
V.P. Zhukov, V.M. Zainullina,