Citation: Yujie Li, Fan Yang, Ying Yu. LSDA+U study on the electronic and anti-ferromagnetic properties of Ni-doped CuO and Cu-doped NiO[J]. Chinese Journal of Catalysis, ;2017, 38(5): 767-774. doi: 10.1016/S1872-2067(17)62796-7 shu

LSDA+U study on the electronic and anti-ferromagnetic properties of Ni-doped CuO and Cu-doped NiO

Yujie Li ^a, ,
Fan Yang ^b ,
Ying Yu ^a

a. Institute of Nanoscience and Nanotechnology, College of Physical Science and Technology, Central China Normal University, Wuhan 430079, Hubei, China;
b. Institute of Electronic and Electrical Engineering, Wuhan Textile University, Wuhan 430200, Hubei, China

Received Date: 23 January 2017
Revised Date: 25 February 2017

Fund Project: This work was supported by the National Natural Science Foundation of China (21377044, 11304234, 21573085) and the Key Project of Natural Science Foundation of Hubei Province (2015CFA037).

Doping is an effective way to improve the activity of photocatalysts. The effect of doping on the magnetic properties of some photocatalysts that are easily recycled was studied using the local spin density approximation (LSDA)+U method on typical divalent metal oxide semiconductors CuO, NiO, Ni-doped CuO, and Cu-doped NiO. It is found that the influence of Ni doping on the spatial structure of CuO and that of Cu doping on the spatial structure of NiO are negligible because of the similar radii of Ni²⁺ and Cu²⁺. The valence band and conduction band for Ni-doped CuO are clearly spin-split, corresponding to a net effective magnetic moment of µ_eff = 1.66 µ_B. This may improve the photocatalytic efficiency and raise the recycle rate of photocatalysts. In the Cu-doped NiO system, the presence of Cu 3d states near to the Fermi level increases the width of the valence band and narrows the band gap with respect to that in pure NiO. Beyond the Cu 3d states, within the band gap, appear two energy levels around the Fermi level, which may effectively separate the electron-hole pair and also lead to enhanced absorption of visible light and infrared light. It can be concluded that the observed changes in the band structure may be helpful for improving the activity of photocatalysts and the doped systems have net magnetic moments, meaning that they are easily recycled and can be reused.
- LSDA+U,
- CuO,
- NiO,
- Magnetic moment,
- Electronic structure,
- Photocatalysis
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