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Visible light absorption of (Fe, C/N) co-doped NaTaO 3 : DFT

發(fā)布時間:2021-06-29 10:37
  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 ... 

【文章來源】:Chinese Physics B. 2017,26(08)EISCI

【文章頁數(shù)】:7 頁

【文章目錄】:
1. Introduction
2. Computational details
3. Results and discussion
    3.1. Structural optimization and formation energy
    3.2. Electronic structures
        3.2.1. Pure Na Ta O3
        3.2.2. Mono-doping effects of C, N, and Fe on Na Ta O3
        3.2.3. Co-doping effects of Fe–C, Fe–N on Na Ta O3
    3.3. Optical properties
    3.4. Photocatalytic activity
4. Conclusions



本文編號:3256290

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