Open AccessEffects of the concentration of heavily oxygen vacancy of rutile TiO2 on electric conductivity performance from first principles study
Author(s) -
Qingyu Hou,
Wu Yun GeRi,
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.62.167201
Subject(s) - pseudopotential , rutile , supercell , materials science , vacancy defect , electron , oxygen , condensed matter physics , band gap , conductivity , density functional theory , plane wave , electron hole , computational chemistry , chemistry , physics , optics , thunderstorm , organic chemistry , quantum mechanics , meteorology , optoelectronics
The band structures and the total densities of states of pure and the different concentrations of heavily oxygen vacancy of rutile TiO2-x (x=0, 0.125, 0.25) supercell are studied by using the plane-wave ultrasoft pseudopotential method based on the the density functional theory. Local density approximation +U is used to correct band gaps. The results show that the higher the concentration of heavy oxygen vacancy, the narrower the gap of rutile TiO2 is, the smaller the effective mass of electron is, the lower the electron mobility is, and the lower the electron conductivity is. The calculation results are in agreement with the experimental results.