Visible light absorption of (Fe,C/N) co-doped NaTaO_3: DFT+U |
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Institution: | 1.Institute of Modern Physics, Northwest University, Xi'an 710069, China;2.Science and Technology on Thermostructure Composite Materials Laboratory, Northwestern Polytechnical University, Xi'an 710072, China;3.Shaanxi Lingyun Electrics Group Co., Ltd., Baoji 721006, China |
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Abstract: | 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. |
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Keywords: | codoping DFT+U method electronic structure optical properties |
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