共掺杂金红石TiO2的电子结构和红外光谱研究

Translated title of the contribution: The electronic structure and infrared spectroscopy of Al-H and Fe-H codoped rutile-type TiO2

Zheng Jie Zhang, Da Wei Meng*, Xiu Ling Wu, Kai Hua He, Xiao Yu Fan, Wei Ping Liu, Li Wu Huang, Jian Ping Zheng

*Corresponding author for this work

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Rutile from Shuanghe and Bixiling area in the Dabie Orogen were investigated by Micro- Fourier transform infrared spectroscopy (FTIR). The results show that all the grains exhibit a sharp band near 3280 cm-1 or 3295 cm-1. Two structures have been suggested about the position of H in rutile, namely the chanel center (CC) and basal octahedron edge (BOE) models. The lattice structure and electronic band structure of Al-H and Fe-H codoped rutile TiO2 has been calculated by first-principles method. According to O-H bond vibration frequency of FTIR and O-H⋯O bond distance between O-O of computational results, we deduce that modified channel center (MCC) model is more reasonable. The calculation results indicate that the t2g state of Fe overlaps with the O 2p state, which will narrow the band gap and lead to red shift in optical absorption spectra.

Original languageChinese
Article number037802
Pages (from-to)1-7
Number of pages7
JournalWuli Xuebao/Acta Physica Sinica
Volume60
Issue number3
Publication statusPublished - Mar 2011
Externally publishedYes

Keywords

  • Channel center
  • Electronic structure
  • First-principles
  • Rutile-type TiO

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