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运用第一性原理的密度泛函理论,结合非平衡格林函数,研究了氮原子取代掺杂手性单壁(6,3)碳纳米管的电子结构和输运特性.计算结果表明:不同构形和不同数目的氮原子取代掺杂对手性碳管的输运性质有很复杂的影响.研究发现,氮原子掺杂明显改变了碳管的电子结构,使金属型手性碳管的输运性能降低,电流-电压曲线呈非线性变化,而且输运性能随着杂质原子间间距的变化而发生显著改变.在一定条件下,金属型碳管向半导体型转变.
The first-principle density functional theory and the non-equilibrium Green’s function were used to study the electronic structure and transport properties of nitrogen-substituted chiral single-walled (6,3) carbon nanotubes. The calculated results show that: The shape and number of substitutional doping of nitrogen atoms have a complex influence on the transport properties of chiral carbon nanotubes. The results show that the doping of nitrogen atoms obviously changes the electronic structure of carbon nanotubes, The performance decreases, the current-voltage curve shows a nonlinear change, and the transport performance changes significantly with the variation of the inter-atom distance of the impurity. Under certain conditions, the carbon nanotube changes to a semiconducting type.