Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 977, Issue 1-3, Pages 92-96Publisher
ELSEVIER
DOI: 10.1016/j.comptc.2011.09.013
Keywords
SiC nanotubes; First-principles; Formation energy; Electronic structures
Categories
Funding
- National Natural Science Foundation of china [60979008]
- Fundamental Research Funds for the Central Universities [ZXH 2010C003]
- Science Foundation of Civil Aviation University of China [07QD09S]
Ask authors/readers for more resources
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. (C) 2011 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available