The stability and electronic structures of B or/and N doped SiC nanotubes: A first-principles study
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- 作者：Aiqing ; Wu ; ; ; aqwu@issp.ac.cn ; Qinggong ; Song ; Li ; Yang ; Qinghai ; Hao
- 关键词：SiC nanotubes ; First-principles ; Formation energy ; Electronic structures
- 刊名：Computational and Theoretical Chemistry
- 出版年：2011
- 出版时间：15 December 2011
- 年：2011
- 卷：977
- 期：1-3
- 页码：92-96
- 全文大小：829 K
文摘
The stability and electronic structures of B or/and N doped armchair (5, 5) and zigzag (9, 0) single-walled SiC nanotubes (SWSiCNTs) are investigated in detail by the first-principles theory. It is found that the ones with B and N atoms located at neighboring Si and C sites respectively are most energetically favorable both for armchair and zigzag SWSiCNTs, which means B and N atoms are prone to co-dope into the nanotubes by substitution for adjacent C and Si atoms. The energetic advantages of BN pair doped SWSiCNTs may be due to the charge compensation, just like the BN co-doped carbon nanotubes. Through B or/and N doping effects, the SWSiCNTs can be modified ranging from semiconductor to conductor dependent on chirality as well as doping atoms. These results are expected to give valuable information in building nanoscale electronic devices.