부산대학교 도서관

By doping Zr or Hf into the Fe2P-TiO2 high-pressure phase, we obtain four new Fe2P-type photocatalysts (TiZrO4, Ti2ZrO6, TiHfO4 and Ti2HfO6) through first-principle calculations. Using first principle theory, we discuss the lattice stability and the electronic and the optical properties of these four new compounds. Results show that, compared with the undoped Fe2P-TiO2, these four compounds can be stable under normal conditions. In addition, the band gaps of these four compounds decrease in varying degrees compared with that of the common atmospheric phase of TiO2. By calculating their densities of states, we analyzed the reason for the change in the band gap. What is more, the study of the optical properties showed that the optical absorptivities were larger in the visible band. Results showed these four new Fe2P-type compounds to be photocatalysts with excellent photoelectronic activities.