当前位置: X-MOL 学术Ceram. Int. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
DFT study of electronic structure and properties of N, Si and Pd-doped carbon nanotubes
Ceramics International ( IF 5.2 ) Pub Date : 2018-12-01 , DOI: 10.1016/j.ceramint.2018.08.138
Cuihua Zhao , Xi Zhou , Shijian Xie , Hongyou Wei , Jianhua Chen , Xujie Chen , Chuanji Chen

Abstract The electronic structure and properties of N, Si and Pd-doped (10,0) SWCNTs were studied by DFT method. N, Si and Pd dopings induced great structural modifications of the carbon nanotube walls. The type of SWCNT changes from semiconductor to metal conductor after N doping. The semiconducting property is well maintained for Si- and Pd-doped CNTs, however, the band gaps of Si- and Pd-doped CNTs decrease because of the interaction between doping atoms and nanotubes. The band gap of Pd-doped CNT (0.35 eV) is smaller than that of Si-doped one (0.39 eV). The impurity levels appear along with 2p orbitals of carbon atom, and DOS curves with different dopings change substantially. For N-doped CNT, carbons lose electrons, and nitrogen gains electrons, while carbons gain electrons, silicon and palladium lose electrons for Si- and Pd-doped CNTs. The different electronic structures caused by different dopings result in different properties of CNTs.

中文翻译:

N、Si、Pd掺杂碳纳米管电子结构和性质的DFT研究

摘要 采用DFT方法研究了N、Si和Pd掺杂(10,0)单壁碳纳米管的电子结构和性能。N、Si 和 Pd 掺杂引起了碳纳米管壁的巨大结构改变。N掺杂后,单壁碳纳米管的类型从半导体变为金属导体。Si 和 Pd 掺杂的 CNT 保持良好的半导体特性,但是,Si 和 Pd 掺杂的 CNT 的带隙由于掺杂原子和纳米管之间的相互作用而减小。Pd 掺杂的 CNT (0.35 eV) 的带隙小于 Si 掺杂的带隙 (0.39 eV)。杂质能级随着碳原子的 2p 轨道出现,不同掺杂的 DOS 曲线变化很大。对于 N 掺杂的 CNT,碳失去电子,氮获得电子,而碳获得电子,Si 和 Pd 掺杂的 CNT 中,硅和钯失去电子。
更新日期:2018-12-01
down
wechat
bug