We propose a planar model heterojunction based on α-borophene nanoribbons and study its electronic transport properties. We respectively consider three types of heterojunctions. Each type consists of two zigzag-edge α-borophene nanoribbons (Z αBNR), one is metallic with unpassivated or passivated edges by a hydrogen atom (1H-Z αBNR) and the other is semiconducting with the edge passivated by two hydrogen atoms (2H-Z αBNR) or a single nitrogen atom (N-Z αBNR). Using the first-principles calculations combined with the nonequilibrium Green’s function, we observe that the rectifying performance depends strongly on the atomic structural details of a junction. Specifically, the rectification ratio of the junction is almost unchanged when its left metallic ribbon changes from ZBNR to 1H-Z αBNR. However, its ratio increases from 120 to 240 when the right semiconducting one varies from 2H-Z αBNR to N-Z αBNR. This rectification effect can be explained microscopically by the matching degree the electronic bands between two parts of a junction. Our findings imply that the borophene-based heterojunctions may have potential applications in rectification nano-devices.

我们提出了一种基于α-硼烷纳米带的平面模型异质结，并研究了其电子传输性能。我们分别考虑三种类型的异质结。每种类型的由两个锯齿边缘的α -borophene纳米带（Z α BNR），一种是金属与氢原子未钝化或钝化的边缘（1H-Z α BNR），另一种是由两个氢原子钝化的边缘半导体（2H-Z α BNR）或单个氮原子（NZ αBNR）。通过将第一原理计算与非平衡格林函数相结合，我们观察到整流性能在很大程度上取决于结的原子结构细节。具体地，结的整流比几乎不变时，其左金属带从ZBNR变为1H-Z α BNR。然而，它的比增加，从120〜240当右半导体一个从2H-Z变化α BNR到NZ α BNR。这种整流效果可以通过结的两个部分之间的电子带的匹配程度来微观地解释。我们的发现暗示基于硼的异质结可能在整流纳米器件中具有潜在的应用。