Open AccessFirst-principles study on the effects of high Al doped on the band gap and absorption spectrum of ZnO
Author(s) -
Qingyu Hou,
Honggang Dong,
Chun Ying,
Wei Ma
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.61.167102
Subject(s) - pseudopotential , supercell , doping , materials science , density functional theory , atom (system on chip) , band gap , range (aeronautics) , condensed matter physics , plane wave , absorption (acoustics) , molecular physics , electronic structure , atomic physics , computational chemistry , physics , optics , optoelectronics , chemistry , composite material , thunderstorm , meteorology , computer science , embedded system
According to the density functional theory, using first-principles plane-wave ultrasoft pseudopotential method, we set two different kinds of Zn1-xAlxO supercell models of substituting Zn atom with Al atom and optimige the geomertries for the two models. The total density of states and the band structures are also calculated. The results show that in a range of high doping concentration, when the doping concentration of Al atoms increases, the band gap will be decrease, blue shift will decrease, which accords with the experimental results.