C/O替代掺杂对ZnO纳米带能带及结构稳定性的影响  

Effect of C/O Substitutive Doping on Energy Band and Structure Stability of ZnO Nanoribbons

作　　者：林琦[1] 陈余行[1] 吴建宝[1] 

机构地区：[1]上海工程技术大学基础教学学院,上海201620

出　　处：《上海工程技术大学学报》2015年第1期6-9,共4页Journal of Shanghai University of Engineering Science

基　　金：上海工程技术大学青年科研基金资助项目(2011Q21)

摘　　要：用第一性原理研究了C掺杂Zn O纳米带(Zn O-NRs)的能带结构和结构稳定性.研究结果表明:C原子对O原子替代掺杂将使Zn O纳米带在费米面附近引入局域的杂质能级;在固定手性角下,C原子的不同掺杂位置对Zn O纳米带的结构稳定性影响很小;手性角为6.6°、11.9°时,C掺杂Zn O纳米带具有较高的结合能,即这两种手性角下C掺杂Zn O纳米带更具稳定性.By performing first-principle calculations,the energy band structure and structure stability of C-doping Zn O nanoribbons（ Zn O-NRs） were investigated. The results show that impurity energy levels appear near Fermi surface of Zn O-NRs by C / O substitutive doping. With the fixed chiral angle,effects of different positions of C-doped on structure stability are small. The structure of C-doped Zn O-NRs is more stable and possess higher binding energy with the chiral angle of 6. 6° or 11. 9°.

关 键 词：ZNO纳米带 C掺杂 能带结构 结构稳定性 

分 类 号：O469[理学—凝聚态物理]