First-principles investigation of metal-doped cubic BaTiO 3

The electronic properties of metal-doped cubic BaTiO3 have been investigated using first-principles calculations. Through systematic analysis on effects of various metals doping through substituting Ti with the main group, 3d and 4d transitions metal atoms, we show that most transition metal doping can effectively reduce the band gap of BaTiO3. The partial density of states analysis indicates that different doping elements have different effects on the band-gap engineering. The effective mass of BaTiO3 before and after doping was further analyzed. And we found that the hole effective mass apparently decrease after Fe, Cu, Zn, Mo, and Ag doping, which could lead to increase of hole mobility and charge transfer enhancement. The calculation results showed that substituting Ti with Fe or Mo would be more effective for improving the photoelectric property of BaTiO3. Our theoretical calculations provide useful insights and beneficial guidance into experimental study of BaTiO3 in the photoelectric applications.