First-principles calculation of the structure and electronic properties of Fe-substituted Bi2Ti2O7

Abstract

We performed first-principles calculations to investigate the formation energy, geometry structure, and electronic property of Fe-doped Bi2Ti2O7 systems with different Fe doping content. The calculated formation energies indicate that the substitutional configurations of Fe-doping Bi2Ti2O7 are easy to obtain under O-rich growth condition, but their thermodynamic stability decreases with the increase of Fe content. The calculated spin-resolved density of states and band structures indicate that the introduction of Fe into Bi2Ti2O7 brings high spin polarization. The spin-down impurity levels in FexBi2−xTi2O7 and spin-up impurity levels in FexBi2Ti2−xO7 systems locate in the bottom of conduction band and narrow the band gap significantly, thus leading to the absorption of visible light. Interestingly, the impurity states in FexBi2−xTi2O7 are the efficient separation center of photogenerated electron and hole, and less affected by Fe doping content, in comparison, the levels of impurity band in FexBi2Ti2−xO7 systems are largely effected by the Fe doping content, and high Fe doping content is the key factor to improve the separating rate of photogenerated electron and hole.