硼，氮共掺碳纳米管的第一性原理研究

小管径单壁碳纳米管因为曲率效应和局部效应的影响，有着不同的电学性能。传统的密度泛函计算并不能完全处理这些影响因素，但是杂化泛函计算却可以。我们通过HSE杂化泛函计算研究了（2,3）碳纳米管共掺杂不同浓度的氮，硼原子，发现了能隙和一些其他性质均随着掺杂成分的改变而发生振荡变化。我们的研究阐明了对小管径纳米管性质的认识。这对设计新型纳米电子设备有潜在作用。

First-principles calculation on electronic properties of B and N co-doping carbon nanotubes

We apply the Heyd-Scuseria-Ernzerhof hybrid functional calculation to study the(2, 3) nanotube co-doped 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.