First principle study on the electronic properties and Schottky contact of graphene adsorbed on MoS2 monolayer under applied out-plane strain

In the present work, electronic properties and Schottky contact of graphene adsorbed on the MoS2 monolayer under applied out-plane strain are studied using density functional theory calculations. Our calculations show that weak van derpp Waals interactions between graphene and monolayer MoS2 are dominated at the interlayer distance of 3.34 Å and the binding energy per C atom of −25.1 meV. A narrow band gap of 3.6 meV has opened in G/MoS2 heterointerface, and it can be modulated by the out-plane strain. Furthermore, the Schottky barrier and Schottky contact types in the G/MoS2 heterointerface can be controlled by the out-plane strain. At the equilibrium state (d=3.34 Å), the intrinsic electronic structure of G/MoS2 heterointerface is well preserved and forms an n-type Schottky barrier of 0.49 eV. When the interlayer distance decreases, the transition from n-type to p-type Schottky contact occurs at d=2.74 Å. Our studies promote the application of ultrathin G/MoS2 heterointerface in the next-generation nanoelectronic and photonic devices such as van-der-Waals-based field effect transistors. © 2017 Elsevier B.V.