We investigate the electronic transport properties of several nanotube heterojunctions which are composed of carbon and boron nitride nanotubes (i.e., CNTs and BNNTs), using the non-equilibrium Green's function method combined with the density functional theory. The results reveal that, the pristine (n, n) and (n, 0) CNTs are metal and present the linear I–V curves, and the BNNTs are semiconductors and little current can be propagated through. While when the (n, n)CNT and (n, n)BNNT are combined into a heterojunction, it displays a perfect rectifying effect. When different types of CNTs (i.e., (n, 0) and (n, n) CNTs) are combined into a heterojunction, its I–V curve still presents a linear behavior. Interestingly, however, if the outside surface of the (n, n) CNT is fluorinated to tune its electronic structures, it will display a perfect rectifying effect. These proposed nanotube heterojunctions have a significant potential value in the field of nano rectifiers.

我们使用非平衡格林函数方法结合密度泛函理论，研究了由碳和氮化硼纳米管（即CNT和BNNTs）组成的几种纳米管异质结的电子输运性质。结果表明，原始的（n，n）和（n，0）CNT是金属并且呈现线性IV曲线，而BNNTs是半导体，几乎没有电流可以传播。当（n，n）CNT和（n，n）BNNT合并为异质结时，它显示出完美的整流效果。当不同类型的CNT（即（n，0）和（n，n）CNT）合并为异质结时，其I–V曲线仍然呈现线性行为。但是，有趣的是，如果将（n，n）CNT的外表面氟化以调整其电子结构，它将显示出完美的整流效果。这些提出的纳米管异质结在纳米整流器领域具有重要的潜在价值。