Open AccessFirst-principles study on the electronic and optical properties of the (Eu,N)-codoped anatase TiO2 photocatalyst
Author(s) -
Fang Liu,
Zhenyi Jiang
Publication year - 2013
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.62.193103
Subject(s) - pseudopotential , materials science , doping , band gap , anatase , impurity , absorption edge , density functional theory , photocatalysis , visible spectrum , absorption (acoustics) , electronic structure , condensed matter physics , optoelectronics , physics , chemistry , computational chemistry , quantum mechanics , composite material , biochemistry , catalysis
We have calculated the electronic and optical properties of Eu-doped, N-doped, and (Eu,N)-codoped TiO2 using plane-wave pseudopotential method based on the density functional theory. The calculated results show that there are impurity levels of Eu 4f appearing in the band gap of Eu-doped system, and N-doped system can lead to narrowing of the band gap. Moreover, the synergistic effect of the Eu and N codoped TiO2 leads to the lattice distortion and band gap narrowing. Optical absorption curves indicate that the (Eu,N)-codoped system exhibits a significant red-shift of absorption edge, which enhances the visible-light photocatalytic activity.