The stability and electronic structures of B or/and N doped SiC nanotubes: a first-principles study

Publication year: 2011 Source: Computational and Theoretical Chemistry, Available online 28 September 2011 Aiqing wu, Qinggong Song, Li Yang, Qinghai Hao 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.

Publication year: 2011 Source: Computational and Theoretical Chemistry, Available online 28 September 2011 Aiqing wu, Qinggong Song, Li Yang, Qinghai Hao 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.

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The stability and electronic structures of B or/and N doped SiC nanotubes: a first-principles study

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