First-principles study of the electronic and transport properties of van der Waals heterostructures.

Van der Waals heterostructures are emerging as promising building blocks for nanoelectronics applications. The understanding of the interlayer interactions and their impact on the electronic and transport properties are therefore crucial aspects. In this work, we perform first-principles simulations to show that an electrostatic doping can be achieved in van der Waals heterostructures by applying an external electric field. We demonstrate that the doping concentration depends on both the nature and the relative positions of the layers. Then, we perform electronic transport calculations to study the influence of the relative position of the layers (in translation and in rotation) on the current-voltage characteristics of tunnel field-effect transistors based on MoS₂/ZrS₂ heterostructures. Our results indicate significant variations in the current-voltage curves due to modulations of the orbital overlap and of the effective masses. These results stress out the importance of the interlayer interactions in van der Waals heterostructure and their impact on the device behavior.