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

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 para...

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Bibliographic Details
Published inJournal of semiconductors Vol. 33; no. 1; pp. 25 - 28
Main Author 李乐中 杨维清 丁迎春 朱兴华
Format Journal Article
LanguageChinese
English
Published IOP Publishing 2012
Subjects
TiO2
广义梯度近似
掺杂
电子结构
第一性原理
结构计算
铪
锐钛矿
Online AccessGet full text
ISSN1674-4926
DOI10.1088/1674-4926/33/1/012002

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Summary: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.
Bibliography:h Li Lezhong, Yang Weiqing, Ding Yingc un, and Zhu Xinghua（Department of Optics and Electronics, Chengdu University of Information Technology, Chengdu 610225, China）
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.
11-5781/TN
Hf-doped; anatase TiO2; first principle; crystal structure; electronic structure
ISSN:1674-4926
DOI:10.1088/1674-4926/33/1/012002