iO2中Fe和Ce共掺杂的电子结构的第一性原理研究

he band structure and density of states of pure , Fe-doped,Ce-doped and Fe,Ce codoped anatase-phase TiO2were studied by using the plane-wave ultrasoft pseudopoedntial method on the density functional theory.The analysis from the map of band structure and density of states shows that the doping of Fe caused a new energy band which located in the middle of band gap , the doping of Ce caused the conduction band to downward shift and the doping of Fe/Ce gives a wider middle energy band than the Fe-doped, a further left shift for density of state of the 4f electron and a further conduction band downward shift than the Ce-doped anatase-phase TiO2,thus reduced the bandgap.It is predicted theoretically that Fe,Ce co-doped anatase-phase TiO2 will causes the absorption wavelength to red-shift and represents an obvious synergy effects in the improvment of catalytic activity of TiO2.The conclusion of theory is the same with the experiment.