First Principles Calculations of Electronic Band Structure of Nb-Doped ZnO

摘要：

　　Based upon the density functional theory (DFT) in this paper,the first-principles approach is used to study the electronic band structure of Nb-doped wurtzite ZnO with different concentration.Three doped structures were considered:A Nb atom replaced by a Zn atom and two Nb atoms replaced by two Zn atoms in different positions.For the pure ZnO,the Fermi level is in the valence band maximum,but in the Nb-Doped ZnO supercell,Fermi level shifts to the conduction band and exhibits similar metallic properties.

关键词： Nb-doped ZnO first principles electronic structure

作者: Hongsheng Zhao Nan Zhang Dong Yang

作者单位: School of Physics and Electrical Information,Ningxia University,Yinchuan 750021,P.R.China

会议类型: 国际会议

会议名称: the 2nd International Conference on Electronic & Mechanical Engineering and Information Technology (EMEIT-2012)(2012年电机工程与信息技术国际会议)

会议地点: 沈阳

会议语种:英文

页码: 523-526

在线出版日期: 2012-09-26（万方平台首次上网日期，不代表论文的发表时间）