van der Waals Stacking Induced Transition from Schottky to Ohmic Contacts: 2D Metals on Multilayer InSe

Incorporation of two-dimensional (2D) materials in electronic devices inevitably involves contact with metals, and the nature of this contact (Ohmic and/or Schottky) can dramatically affect the electronic properties of the assembly. Controlling these properties to reliably form low-resistance Ohmic contact remains a great challenge due to the strong Fermi level pinning (FLP) effect at the interface. Herein, we employ density functional theory calculations to show that van der Waals stacking can significantly modulate Schottky barrier heights in the contact formed between multilayer InSe and 2D metals by suppressing the FLP effect. Importantly, the increase of InSe layer number induces a transition from Schottky to Ohmic contact, which is attributed to the decrease of the conduction band minimum and rise of the valence band maximum of InSe. Based on the computed tunneling and Schottky barriers, Cd 3 C 2 is the most compatible electrode for 2D InSe among the materials studied. This work illustrates a straightforward method for developing more effective InSe-based 2D electronic nanodevices.