Open AccessFirst-principle calculation of electronic structure of the wurtzite CdxZn1-xO
Author(s) -
Dongqiu Zhao,
Diao Xian-Feng,
Guili Wang,
Qiu Guo-Li,
Xiaowei Huang,
Yuncai Li
Publication year - 2008
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.57.7814
Subject(s) - wurtzite crystal structure , antibonding molecular orbital , pseudopotential , materials science , band gap , doping , condensed matter physics , conduction band , electronic structure , plane wave , valence (chemistry) , band diagram , electronic band structure , electron , zinc , physics , atomic orbital , optics , quantum mechanics , metallurgy
The electronic structures of pure and Cd-doped wurtzite ZnO have been investigated by using first-principle ultrasoft pseudopotential approach of the plane wave. The calculation indicates that the band gap of ZnO is reduced by Cd doping. With increasing Cd-doping concentration, the lower energy states of Zn 4s orbital can take part in hybridization, so that the conduction band of minimum determined by the antibonding Zn 4s states can shift to the lower energy, and the energy of antibonding pd states which control the valence band of maximum becomes higher.