Interfacial Configuration-Driven Transport Properties in Graphene-hBN Heterostructures

Transport properties of heterostructures differ from those of the constituent two-dimensional materials due to van der Waals (vdW) interactions and the strength of the interlayer coupling. In this work, we investigated the effect of interfacial configurations on vdW interactions and the electronic transport properties of graphene-hBN heterostructures using density functional theory (DFT) and a tight-binding approximation. The surface charges are redistributed in the heterostructures depending on the strength of the vdW interactions that drive interfacial configurations. It is noted that the interfacial configuration with the maximum charge redistribution has the maximum inter- and intralayer electronic transport characteristics. As a consequence, the transport properties are found to be strongly dependent on the interfacial configuration of the heterostructures. The results provide valuable insights into interfacial configurations in designing heterostructures from 2D materials for electronic devices based on the transport properties such as transistors and sensors.