Open AccessFirst-principles calculations on the electronic and optical properties of ZnO codoped with Cu-Co
Author(s) -
JinSheng He,
Zheng Shu-Kai,
Zhou Peng-Li,
Shi Ru-Qian,
Xiaobing Yan
Publication year - 2014
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.63.046301
Subject(s) - pseudopotential , materials science , doping , density functional theory , absorption (acoustics) , ion , metal , electronic structure , conductivity , optoelectronics , condensed matter physics , chemical physics , chemistry , computational chemistry , physics , organic chemistry , metallurgy , composite material
The electronic structures and optical properties of intrinsic, Cu, Co doped and Cu-Co codoped ZnO compounds are calculated using first-principles plane-wave ultrasoft pseudopotential method based on the the density functional theory. The results show that the conductivity of ZnO can be improved by doping Cu and Co because of the increase of the carrier concentration under the order of magnitude of doping concentration in this paper. Cu-Co codoping leads to the degeneration and makes ZnO metallic. Thses three kinds of dopings can cause light absorption enhancement phenomenon in the visible and near ultrasoft regions, in which Cu-Co codoping greatly increases the absorption of solar light due to the synergistic effect between Cu ions and Co ions, which can be used to prepare the high efficiency solar cells.