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

The effects of Fe-C/N co-doping on the electronic and optical properties of NaTaO3 are studied with density func- tional 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...

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Bibliographic Details
Published in:中国物理B：英文版 2017, Vol.26 (8), p.376-382
Main Author: 田鹏莉 姜振益 张小东 周波 董亚茹 刘睿
Format: Article
Language:English
Subjects:
DFT
光催化活性
光学性质
共掺杂
可见光吸收
密度函数
水分解制氢
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Summary:The effects of Fe-C/N co-doping on the electronic and optical properties of NaTaO3 are studied with density func- tional 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.
ISSN:1674-1056
2058-3834