Open AccessFirst-principles study on the effects of the concentration of Al-2N high codoping on the electric conducting performance of ZnO
Author(s) -
Qingyu Hou,
Chunwang Zhao,
Jin Yong-Jun
Publication year - 2009
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.58.7136
Subject(s) - pseudopotential , materials science , doping , density functional theory , semiconductor , valence (chemistry) , scattering , condensed matter physics , valence band , band gap , optoelectronics , computational chemistry , optics , physics , quantum mechanics , chemistry
Under the same conditionZnO models with different sizes are proposed by using the plane wave ultra-soft pseudopotential technique based on the density functional theory DFT. Al and N with different concentrations are heavily doped in ZnO semiconductorand the density of states of Al and N doped ZnO is calculated by DFT mothod under the condition of low temperature. The relative average number of holes and the scattering mobility of holes in the valence band are calculated. We find that heavily doping of Al-2N atoms with low concentration can enhance the conducting of ZnOwhich means that the conductivity of ZnO semiconductor is related with not only the concentration of heavy doped Al and Nbut also the relative average number of holes and the scattering mobility of holes in the valence band. The calculated results agree with the experimental results.