Open AccessThe first-principles study of absorption spectrum of C-doped anatase TiO2
Author(s) -
Liang Xu,
C. Q. Tang,
Jun Qian
Publication year - 2010
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.59.2721
Subject(s) - excited state , doping , materials science , band gap , anatase , atomic orbital , absorption spectroscopy , absorption (acoustics) , semimetal , valence (chemistry) , electronic structure , electron , atomic physics , quasi fermi level , condensed matter physics , physics , chemistry , optoelectronics , optics , photocatalysis , quantum mechanics , biochemistry , composite material , catalysis
We have performed first-principle calculations of electronic band structure of C-doped anatase TiO2, and explained some experimental phenormena of C-doped TiO2s absorption spectrum. The results indicated that the band gap broaders and some new bands appears in the band gap. These new bands result from C 2p orbitals, they are separated, and their existance explains the visible light response. The electrons in the valence band can be excited to the new states and subsequently excited to the conduction band, leading to existence of two absorption edges. Theoretical result are in agreement with the experimental result.