Monolayer Rhenium disulphide contacts with Au, Ag, and Pt

The nature of the top-contact formed by the monolayer Rhenium disulphide (ML ReS2) and common metals of Au, Ag and Pt are evaluated by using first-principles density functional theory calculations. The charge transfer, potential barrier and atomic orbital overlap between the ML ReS2 and metals are investigated to understand the interfacial properties of ML ReS2-metal contacts. It is found that ML ReS2 exhibits less bonding with Au and Ag, leading to little perturbation of its electronic structures, and forming a larger Schottky contact and a higher tunnel barrier at the interfaces compared with the bonding of ReS2 on Pt surface. The results provide an insight into the ML ReS2 contact with metals, which have been demonstrated to be promising in the design of ML ReS2 based nano-electronic devices with high performance.