First-principles study of electronic properties of Zn and La doped and co-doped anatase TiO2

Ab initio computational modeling, based on Density Functional Theory, was employed to predict the influence of metal ions Zn2+ and La3+ on structural, electronic, and photocatalytic properties of anatase TiO2. Specifically, chemical modification of TiO2 was conducted by doping and co-doping the TiO2 using these ions. Properties of the chemically modified TiO2 were computationally predicted in terms of lattice parameters, electronic band structure, density of states, charge density, and absorption spectrum. It was found that co-doping TiO2 using Zn2+ and La3+ significantly reduced the bandgap and improved relative stability, and enhanced photocatalytic activity in the visible-light region was observed in comparison with pure TiO2. This research also interprets the underlying mechanism regarding why the doping and co-doping may have such influences on the properties of the chemically modified TiO2.

Automated summary

Using ab initio computational modeling based on Density Functional Theory, this study predicts the influence of Zn2+ and La3+ ions on the structural, electronic, and photocatalytic properties of TiO2. It is found that co-doping TiO2 with Zn2+ and La3+ can significantly modify the bandgap, relative stability, and photocatalytic activity, with the underlying mechanism elucidated.