Open AccessThe electronic structure and infrared spectroscopy of Al-H and Fe-H codoped rutile-type TiO2
Author(s) -
Zhengjie Zhang,
Dawei Meng,
Wu Xiu-Ling,
He Kaihua,
Xinli Fan,
Weiping Liu,
Huang Li-wu,
Zheng Jian-ping
Publication year - 2011
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.60.037802
Subject(s) - rutile , octahedron , fourier transform infrared spectroscopy , materials science , infrared spectroscopy , fourier transform , spectroscopy , infrared , bond length , absorption spectroscopy , spectral line , electronic structure , band gap , lattice (music) , raman spectroscopy , molecular physics , analytical chemistry (journal) , crystallography , physics , optics , chemistry , condensed matter physics , crystal structure , optoelectronics , organic chemistry , quantum mechanics , chromatography , astronomy , acoustics
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.