Journal of Inorganic Materials ›› 2015, Vol. 30 ›› Issue (8): 819-824.doi: 10.15541/jim20150030

• Orginal Article • Previous Articles     Next Articles

The Electronic and Optical Properties of Tetrahedral Doped Co1-xRexCr2O4 (Re = Li, Na, K, Rb) Spinel

Zhi-Huai YANG1,2(), Yun-Peng ZHANG1(), Mei-Guang ZHANG2, Qiang XU2, Ya-Ni ZHANG2, Rong ZHANG3   

  1. 1. School of Materials Science and Engineering, Xi'an University of Technology, Xi'an 710048, China
    2. Institute of Physics & Optoelectronics Technology, Baoji University of Arts and Sciences, Baoji 721016, China
    3. Science College, Northwestern Polytechnical University, Xi'an 710072, China
  • Received:2015-01-11 Revised:2015-03-23 Online:2015-08-20 Published:2015-07-21
  • About author:YANG Zhi-Huai.


The structure parameters, electronic density of states, and optical properties of Re (Re = Li, Na, K and Rb) doped tetrahedral Co(1-x)RexCr2O4(x=0.125) system were investigated by using plane-wave ultrasoft pseudopotential method with generalized gradient approximation. The obtained data indicate that monovalent ions doping results in a slight tetrahedral lattice distortion, leading to the stability of the system being reduced and the Rb doped system the most stable. The calculated electronic density of states demonstrates that the conduction bands of doping system are mainly dominated by Co-3d and Cr-3d electrons and the peak of Co-3d in conduction band shifts down when compared to the pure CoCr2O4. Moreover, the Fermi levels of the doping system get into the deeper valence band along with the doping concentration increases. Finally, the doped systems present a red shift phenomenon and a strong absorption in the low energy region according to the absorption spectral calculations, suggesting that doping system can greatly improve the absorption and photo catalytic efficiency of visible light for CoCr2O4.

Key words: CoCr2O4 spine, density functional theory, electronic structure, optical properties

CLC Number: 

  • TQ626