二维横向异质结构的能带排列
Band alignment of two-dimensional lateral heterostructures
摘要：
最近的实验合成的二维（2D）异质结构打开了一扇门，在定制新的2D器件的电子性能的新的机会。在这里，我们表明，广泛的横向2D异质结构可以有一个突出的优势，比传统的三维（3D）异质结构，因为他们的能带排列是不敏感的界面条件。对于半导体-金属结，它们应分别处于肖特基-莫特极限和半导体结的安德森极限。这种与3D异质结构的根本区别在于，在大距离的渐近极限中，界面偶极子的影响对于2D系统消失。然而，由于偶极场的缓慢衰减和对真空厚度的依赖性，基于第一性原理计算的研究往往不能得出这样的结论。以石墨烯/六边形BN和MoS 2/WS 2横向异质结构为各自的原型，我们表明收敛结宽度可以比3D结的宽度长一个数量级。目前的结果提供了重要的指导，高品质的传输设备，无论是涉及横向二维异质结构。
英文摘要：
Recent experimental synthesis of two-dimensional (2D) heterostructures opens a door to new opportunities in tailoring the electronic properties for novel 2D devices. Here, we show that a wide range of lateral 2D heterostructures could have a prominent advantage over the traditional three-dimensional (3D) heterostructures, because their band alignments are insensitive to the interfacial conditions. They should be at the Schottky-Mott limits for semiconductor-metal junctions and at the Anderson limits for semiconductor junctions, respectively. This fundamental difference from the 3D heterostructures is rooted in the fact that, in the asymptotic limit of large distance, the effect of the interfacial dipole vanishes for 2D systems. Due to the slow decay of the dipole field and the dependence on the vacuum thickness, however, studies based on first-principles calculations often failed to reach such a conclusion. Taking graphene/hexagonal-BN and MoS2/WS2 lateral heterostructures as the respective prototypes, we show that the converged junction width can be order of magnitude longer than that for 3D junctions. The present results provide vital guidance to high-quality transport devices wherever a lateral 2D heterostructure is involved.
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