Open AccessEffect of concentration of heavy oxygen vacancy in rutile and anatase (TiO2) on electric conductivity performance studied by simulation and calculation
Author(s) -
Qingyu Hou,
Yun Wu,
Chunwang Zhao
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.62.237101
Subject(s) - supercell , materials science , rutile , anatase , pseudopotential , vacancy defect , density functional theory , oxygen , band gap , conductivity , condensed matter physics , chemical physics , computational chemistry , chemistry , chemical engineering , optoelectronics , physics , photocatalysis , thunderstorm , biochemistry , organic chemistry , meteorology , engineering , catalysis
The pure and heavy oxygen vacancy for both rutile and anatase supercell models of TiO1.9375 were structured by using first-principles plane-wave ultrasoft pseudopotential method based on the density functional theory, the geometry optimizations, band structures, and density of states of these models were calculated. Results show that the volumes become greater for both heavy oxygen vacancy rutile and anatase, meanwhile, all of the stability, mobility, and conductivity of anatase supercell model of TiO1.9375 ore greater than the rutile supercell model, which are in agreement with the experimental results.