First-principle study of the electronic and optical properties of Ti doped ZnS

摘要：

　　Based on the density functional pseudopotential method,the electronic structures and the optical properties for Ti doped ZnS are investigated in detail.The calculation results indicate that the doping of Ti widens the band gap of ZnS and the Fermi level shifts upward into the conduction band.The impurity elements form new highly localized impurity energy level at the bottom of the conduction band near the Fermi level.,.Meanwhile,blue shifts are revealed in both the imaginary part of dielectric function and the absorption spectra corresponding to the change of band gaps.

关键词： First-principles calculation electronic structure optical properties Ti doped ZnS

作者: Changpeng Chen Jianxiong Xie Jiafu Wang

作者单位: School of Science ,Wuhan University of Technology, Wuhan Hubei 430070,China

会议类型: 国际会议

会议名称: the 2012 International Conference on Frontiers of Advanced Materials and Engineering Technology (2012年先进材料与工程技术国际会议(FAMET 2012))

会议地点: 厦门

会议语种:英文

页码: 173-176

在线出版日期: 2012-01-04（万方平台首次上网日期，不代表论文的发表时间）