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 thermod...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.展开更多
基金supported by the National Natural Science Foundation of China(Grant Nos.51572219 and 11204239)the Project of the Natural Science Foundation of Shaanxi Province,China(Grant Nos.2015JM1018,2013JQ1018,and 15JK1714)+1 种基金the Project of Natural Science Foundation of Department of Education of Shaanxi Province,China(Grant No.15JK1759)the Science Foundation of Northwest University of China(Grant No.12NW06)
文摘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.
