First-principles study of the effects of Si doping on geometric and electronic structure of closed carbon nanotube  

作　　者：ZHOU Junzhe WANG Chongyu 

机构地区：[1]Department of Physics, Tsinghua University, Beijing 100084, China [2]International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China

出　　处：《Chinese Science Bulletin》2005年第17期1823-1828,共6页

基　　金：This work was supported by the National Natural Science F oundation of China(Grant No.90101004).

摘　　要：The effects of Si doping on geometric and elec-tronic structure of closed carbon nanotube (CNT) are stud-ied by, a first-principles method, DMol. It is found that the local density of states at the Fermi level (EF) increases due to the Si-doping and the non-occupied states above the EF go down toward the lower energy range under an external elec-tronic field. In addition, due to the doping of Si, a sub-tip on the CNT cap is formed, which consisted of the Si atom and its neighbor C atoms. From these results it is concluded that Si-doping is beneficial to the CNT field emission properties.The effects of Si doping on geometric and electronic structure of closed carbon nanotube （CNT） are studied by, a first-principles method, DMol. It is found that the local density of states at the Fermi level （Er） increases due to the Si-doping and the non-occupied states above the Er go down toward the lower energy range under an external electronic field. In addition, due to the doping of Si, a sub-tip on the CNT cap is formed, which consisted of the Si atom and its neighbor C atoms. From these results it is concluded that Si-doping is beneficial to the CNT field emission properties.

关 键 词：碳纳米管 半导体添加剂 硅元素 电子结构 

分 类 号：TB383[一般工业技术—材料科学与工程]