摘要
采用密度泛函理论计算的方法研究了Zn空位缺陷下ZnO的电子结构性质。结果表明,所有ZnO材料均为直接带隙型材料,含有Zn空位缺陷的ZnO禁带宽度由0.78 e V分别增加至1.62 e V和1.58 e V。所有ZnO的总态密度曲线具有相似的形状,含有Zn空位缺陷的ZnO的总态密度曲线极值点数量减少,局域化能量点数量减少。含有Zn空位缺陷的ZnO费米能上的态密度降低。随着Zn空位缺陷浓度的增加,ZnO费米能上的p态电子数量逐渐增加,这主要由来自于Op态电子的贡献。
The electronic structure properties of the Zn site defected wurrite type ZnO were investigated by the density functional theory calculations method. The results show that all ZnO are direct band gap materials, the band gaps are increased from 0.78 eV to 1.62 eV and 1.58 eV for the Zn defected material, respectively. The curves of the density of states are similar, the quantities of the peak value points are decreased, and the number of localization energies is decreased. The density of states at the Fermi level is decreased for the Zn defected ZnO. The number of p state electrons at Fermi level is increased along with increasing the Zn defect concentration, and this is mainly originates from the increasing of Op electrons.
出处
《硅酸盐通报》
CAS
CSCD
北大核心
2016年第11期3839-3843,共5页
Bulletin of the Chinese Ceramic Society
基金
辽宁省教育厅科研项目(L2014584)
