J. Semicond. > Volume 33 > Issue 1 > Article Number: 012002

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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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.

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History

Manuscript received: 20 August 2015 Manuscript revised: 31 August 2011 Online: Published: 01 January 2012

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