,Visible light absorption of (Fe, C/N) co-doped NaTaO3∶ DFT+U

• 作 者: Peng-Li Tian Zhen-Yi Jiang Xiao-Dong Zhang Bo Zhou Ya-Ru Dong Rui Liu
• 机 构: Institute of Modern Physics, Northwest University, Xi’an 710069, China“,”Science and Technology on T
• 出 处: 中国物理B（英文版）
• 发表日期: 2017年8期
• 关键词: codoping DFT+U method electronic structure optical properties

The effects of Fe-C/N co-doping on the electronic and optical properties of NaTaO3 are studied with density functional theory.Our calculations indicate that mono-doped and co-doped sodium tantalate are both thermodynamically stable.The co-doping sodium tantalate can reduce the energy band gap to a greater degree due to the synergistic effects of Fe and C (N) atoms than mono-doping sodium tantalate,and has a larger optical absorption of the whole visible spectrum.The band alignments for the doped NaTaO3 are well positioned for the feasibility of hydrogen production by water splitting.The Fe-C co-doping can enhance the absorption of the visible light and its photocatalytic activity more than Fe-N co-doping due to the different locations of impurity energy levels originating from their p-d hybridization effect.