硼磷掺杂小直径单壁碳纳米管的第一性原理研究

First-principles study on the boron-phosphorus doping small diameter carbon nanotubes

利用基于密度泛函理论的第一性原理计算方法,研究了小直径锯齿形单壁碳纳米管(3,0)的硼(B)、磷(P)单个原子掺杂和B/P共掺杂效应.计算了B、P单原子掺杂的形成能、能带结构和电子态密度,分析得出B、P掺杂(3,0)单壁碳纳米管是可行的,并且碳纳米管的导电性没有发生明显改变.本文还计算了在不同掺杂位点,(3,0)金属性碳纳米管的形成能和能带结构,发现B/P共掺杂也是可行的,B和P趋于形成B/P对,并且B/P的掺入使(3,0)金属性碳纳米管的能带打开,由金属性变成半导体性.

By using the first-principles methods base.d on density function theory（DFT）, the effects of boron（B）, phosphorus（P） single atom doping and B/P pair co-doping on zigzag single-walled carbon nanotubes（SWCNT） have been investigated. We calculated the formation energies, band structures and density of states（DOS） for the（3, 0） metallic SWCNT with single atom doping. According to the results, it is feasible to substitute a carbon atom with a B atom or a P atom in SWCNT and it is also found that the electroconductivity of（3, 0） SWCNT is not obviously changed. We also calculated the formation energies and band structures for the（3, 0） SWCNT with different B/P co-doping sites. The results of formation energies suggest that the B/P co-doping configurations are energetically stable structures and B/P tends to form a B-P bond. It shows that an energy gap is opened by B/P co-doping in（3, 0） metallic SWCNT and the metallic carbon nanotubes changed into the semiconductors.