摘要
基于密度泛函理论框架下的第一性原理计算方法,研究了Cu掺杂纤锌矿ZnO体系的电子结构和光学性质.计算结果表明,当Cu掺杂的原子百分比为4.17%时体系的光学吸收性能最好,且在可见光区出现了新的吸收峰.电子结构的分析表明,Cu的引入可以在体系的费米能级引入由Cu-3d电子和O-2p电子相互作用形成的杂质能级,价电子由eg能级向tg能级跃迁吸收的最小光子能量约为0.12 e V,这使得Cu掺杂的ZnO体系的光学吸收边落在了红外光区,同时杂质能级的出现降低了ZnO体系的禁带宽度,提升了ZnO半导体材料对长波光子的响应并有效改善ZnO半导体的光催化活性.
The electronic structures and optical properties of Cu doped wurtzite ZnO are investigated systemat- ically by the first-principles calculations based on the density functional theory （DFF）. The results show that the doped ZnO system with 4.17% Cu possesses the best light absorption performance, in which a new absorption peak appears in the visible light region. The analysis on electronic structure further indicates that the introduced impurity level is mainly due to the coupling of the Cu-3d and O-2p in the doped system, which locates near the Fermi lev- el. The minimal absorption energy between es to ts is about 0.12 eV, which means the absorption edge of Cu doped ZnO system locates in the infrared region. Meanwhile, the impurity level lowers the band-gap, enhances the re- sponce to the long wave photons and therefore facilitates the enhancement of the photocatalytic efficiency of ZnO.
作者
潘凤春
林雪玲
高华
孙建军
陈焕铭
Pan Fengchun1） Lin Xueling1;Gao Hua1;Sun Jianjun2;Chen Huanmingl. 1）School of Physics and Electronic-Electrical Engineering;Ningxia University;750021;Yinchuan;China; 2） Yinehuan No. 1 Middle School
出处
《山东师范大学学报（自然科学版）》
CAS
2017年第4期78-85,共8页
Journal of Shandong Normal University(Natural Science)
基金
宁夏高等学校科学研究资助项目(NGY2015031)
关键词
ZnO
CU掺杂
电子结构
光学性质
第一性原理计算
ZnO
Cu doped
electronic structure
optical properties
first-principles calculations
