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First-principles calculation on electronic properties of B and N co-doping carbon nanotubes 被引量:2

First-principles calculation on electronic properties of B and N co-doping carbon nanotubes
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摘要 We apply the Heyd-Scuseria-Ernzerhof hybrid functional calculation to study the(2, 3) nanotube codoped with various compositions of nitrogen and boron atoms. We find that the bandgaps and other properties of doped nanotubes oscillate with the doped compositions. Our study should shed light on the understanding of the properties of doped small nanotubes. This might have potential in designing new nano electronic-devices. We apply the Heyd-Scuseria-Ernzerhof hybrid functional calculation to study the(2, 3) nanotube codoped with various compositions of nitrogen and boron atoms. We find that the bandgaps and other properties of doped nanotubes oscillate with the doped compositions. Our study should shed light on the understanding of the properties of doped small nanotubes. This might have potential in designing new nano electronic-devices.
出处 《Journal of Semiconductors》 EI CAS CSCD 2016年第3期20-25,共6页 半导体学报(英文版)
关键词 single-walled carbon nanotube curvature effect co-doping bandgap hybrid functional single-walled carbon nanotube curvature effect co-doping bandgap hybrid functional
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