SEMICONDUCTOR PHYSICS

First principle study of the electronic structure of hafnium-doped anatase TiO2

Li Lezhong, Yang Weiqing, Ding Yingchun and Zhu Xinghua

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Abstract: Crystal structures and electronic structures of hafnium doping anatase TiO2 were calculated by first principles with the plane-wave ultrasoft pseudopotential method based on the density functional theory within the generalized gradient approximation. The calculated results show that the lattice parameters a and c of Hf-doped anatase TiO2 are larger than those of intrinsic TiO2 under the same calculated condition. The calculated band structure and density of states show that the conduction band width of Hf-doped TiO2 is broadened which results in the band gap of Hf-doped being smaller than the band gap of TiO2.

Key words: Hf-dopedanatase TiO2first principlecrystal structure

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    Received: 20 August 2015 Revised: 31 August 2011 Online: Published: 01 January 2012

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      Li Lezhong, Yang Weiqing, Ding Yingchun, Zhu Xinghua. First principle study of the electronic structure of hafnium-doped anatase TiO2[J]. Journal of Semiconductors, 2012, 33(1): 012002. doi: 10.1088/1674-4926/33/1/012002 Li L Z, Yang W Q, Ding Y C, Zhu X H. First principle study of the electronic structure of hafnium-doped anatase TiO2[J]. J. Semicond., 2012, 33(1): 012002. doi: 10.1088/1674-4926/33/1/012002.Export: BibTex EndNote
      Citation:
      Li Lezhong, Yang Weiqing, Ding Yingchun, Zhu Xinghua. First principle study of the electronic structure of hafnium-doped anatase TiO2[J]. Journal of Semiconductors, 2012, 33(1): 012002. doi: 10.1088/1674-4926/33/1/012002

      Li L Z, Yang W Q, Ding Y C, Zhu X H. First principle study of the electronic structure of hafnium-doped anatase TiO2[J]. J. Semicond., 2012, 33(1): 012002. doi: 10.1088/1674-4926/33/1/012002.
      Export: BibTex EndNote

      First principle study of the electronic structure of hafnium-doped anatase TiO2

      doi: 10.1088/1674-4926/33/1/012002
      • Received Date: 2015-08-20
      • Accepted Date: 2011-05-28
      • Revised Date: 2011-08-31
      • Published Date: 2011-12-28

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