Properties Predicting of Transition Metal-Doped Anatase TiO2
The binding energy of anatase TiO2, in which the Ti was substituted by other transition metals in the 4th, 5th and 6th periods of the periodic system of the elements, has been calculated by using first principles method. The doping limits of V, Cr, Zr, Nb, Mo and W are 61.5%, 39.7%, 88.2%, 100.0%, 65.0%, and 63.2%, respectively predicted by the calculated binding energy, while the doping limits of other transition metals are much lower. So, these transition metals can easily be doped into the anatase structure theoretically while it is difficult for the others. And the band structure and density of states (DOS) of V, Cr, Zr, Nb, Mo and W doped anatase TiO2 have also been calculated and analyzed.
Hyungsun Kim, JienFeng Yang, Tohru Sekino and Soo Wohn Lee
X. G. Qu et al., "Properties Predicting of Transition Metal-Doped Anatase TiO2", Materials Science Forum, Vols. 620-622, pp. 703-706, 2009