中国物理B ›› 2017, Vol. 26 ›› Issue (8): 87102-087102.doi: 10.1088/1674-1056/26/8/087102

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

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

Peng-Li Tian(田鹏莉), Zhen-Yi Jiang(姜振益), Xiao-Dong Zhang(张小东), Bo Zhou(周波), Ya-Ru Dong(董亚茹), Rui Liu(刘睿)   

  1. 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
  • 收稿日期:2017-02-27 修回日期:2017-04-20 出版日期:2017-08-05 发布日期:2017-08-05
  • 通讯作者: Zhen-Yi Jiang, Xiao-Dong Zhang E-mail:jiangzy@nwu.edu.cn;zhangxiaodong@nwu.edu.cn
  • 基金资助:

    Project 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), the Project of Natural Science Foundation of Department of Education of Shaanxi Province, China (Grant No. 15JK1759), and the Science Foundation of Northwest University of China (Grant No. 12NW06).

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

Peng-Li Tian(田鹏莉)1, Zhen-Yi Jiang(姜振益)1, Xiao-Dong Zhang(张小东)1,2, Bo Zhou(周波)1, Ya-Ru Dong(董亚茹)1, Rui Liu(刘睿)3   

  1. 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
  • Received:2017-02-27 Revised:2017-04-20 Online:2017-08-05 Published:2017-08-05
  • Contact: Zhen-Yi Jiang, Xiao-Dong Zhang E-mail:jiangzy@nwu.edu.cn;zhangxiaodong@nwu.edu.cn
  • About author:0.1088/1674-1056/26/8/
  • Supported by:

    Project 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), the Project of Natural Science Foundation of Department of Education of Shaanxi Province, China (Grant No. 15JK1759), and the Science Foundation of Northwest University of China (Grant No. 12NW06).

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摘要：

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.

关键词: codoping, DFT+U method, electronic structure, optical properties

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.

Key words: codoping, DFT+U method, electronic structure, optical properties

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

  • 71.15.Mb
71.27.+a (Strongly correlated electron systems; heavy fermions) 74.25.Jb (Electronic structure (photoemission, etc.))