Open AccessFirst-principles study on the electronic structures and absorption spectra of Sm-N codoped anatase TiO2
Author(s) -
Cong Li,
Qingyu Hou,
Zhang Zhen-Duo,
Chunwang Zhao,
Bing Zhang
Publication year - 2012
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.61.167103
Subject(s) - anatase , pseudopotential , materials science , doping , absorption (acoustics) , density functional theory , absorption spectroscopy , redshift , spectral line , electronic structure , band gap , condensed matter physics , physics , optics , optoelectronics , computational chemistry , photocatalysis , chemistry , quantum mechanics , composite material , catalysis , biochemistry , galaxy
Based on first principles within density-functional theory, we establish three models of N doped anatase TiO2, Sm doped anatase TiO2 and Sm-N codoped anatase TiO2 by using the plane-wave ultrasoft pseudopotential method. We calculate their densities of states, band structures and absorption spectra. Their results show that although the N doped anatase TiO2 takes the best redshift, the Sm-N codoped anatase TiO2 makes better lifespan of electron and the Sm-N codoped anatase TiO2 is more stable.