Open AccessElectronic and optical properties of anatase and rutile TiO2:Nb
Author(s) -
Zhang Rui-Shuo,
Yong Liu,
Fan Tang,
Song Chen-Lu,
Gaorong Han
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.61.017101
Subject(s) - anatase , rutile , materials science , doping , density functional theory , electronic structure , nanotechnology , chemical physics , chemical engineering , condensed matter physics , photocatalysis , optoelectronics , computational chemistry , physics , chemistry , organic chemistry , engineering , catalysis
First-principles calculations based on the density functional theory are used to study the crystal structure, electronic and optical properties of Nb doped anatase and rutile TiO2. The calculated results reveal that anatase TiO2:Nb has a smaller effective mass and carriers nearly twice lager than those of rutile TiO2:Nb under the same doping concentration. And anatase TiO2:Nb also exhibits a greater room-temperature ionization of donors. Besides, the calculated optical properties indicate that anatase TiO2:Nb has a more excellent transparency than rutile TiO2:Nb. All the results suggest that anatase TiO2:Nb is more applicable to transparent conductive oxides. The calculated results consist well with the available experimental results.