金属碳纳米管多原子掺杂硼氮的输运特性

文章建立了(6,6)碳纳米管模型,并对其掺杂B/N对、B/N3(3个N围绕着1个B)、N/B3(3个B围绕着1个N)3种不同原子团,采用非平衡格林函数法计算了该模型在不同掺杂情况下的透射率谱线及体系总能。发现在多原子掺杂的情况下,电子的透射谱和杂质中的硼氮含量有关,若硼含量较多,则透射谱与单独掺杂硼原子的类似,在费米能级以下有一个透射谷,相应的电子透射率几乎抑制为0;若氮含量较多,在费米能级上方有透射谷,情形与前者相类似。特别地,在对位掺杂B/N3和N/B3时,透射谱线在费米能级两侧一定范围内出现较宽规整的凹陷,在凹陷处的透射率几乎为0。

Electronic transport properties of metallic carbon nanotube doped with multiple nitrogen and boron atoms

A model for the simulation of electronic transport properties of a(6,6) carbon nanotube was set up in this paper.The model was doped with three kinds of atom clusters: B/N(boron/nitrogen) pair,B/N3(three nitrogen and one boron),and N/B3(three boron and one nitrogen).The total energy and transmission spectrum under different doping cases were calculated by the non-equilibrium Green’s function(NEGF).It is found that the transmission spectrum is related to the amount of B and N atoms under the multiple atoms doping condition.If there are more B atoms than N ones,the transmission spectrum is similar to that of doping B atoms only.There is a deeper transmission valley below the Fermi level,and the corresponding transmission rate is nearly suppressed to zero.If there are more N atoms than B ones,there is also a deeper transmission valley above the Fermi level,and the lowest transmission rate reaches zero.In particular,when the carbon nanotube is co-doped by B/N3 and N/B3 pair,wide depressions occur on both sides of the Fermi level in the transmission spectrum.The transmission rate is nearly zero in the depression regions.