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The Schottky barrier height ($E_{SBH}$) is a crucial factor in determiningthe transport properties of semiconductor materials as it directly regulatesthe carrier mobility in opto-electronics devices. In principle, van der Waals(vdW) Janus heterostructures offer an appealing avenue to controlling the ESBH.However, the underlying atomistic mechanisms are far from understoodconclusively, which prompts for further research in the topic. To this end,here, we carry out an extensive first principles study of the electronicproperties and $E_{SBH}$ of several vdW Janus MXY/Graphene (M=Mo, W; X, Y=S,Se, Te) heterostructures. The results of the simulations show that by changingthe composition and geometry of the heterostructure's interface, it is possibleto control its electrical contact, thence electron transport properties, fromOhmic to Schottky with nearly one order of magnitude variations in the$E_{SBH}$. Detailed analysis of the simulations enables rationalization of thishighly attractive property on the basis of the interplay between the permanentdipole moment of the Janus MXY sheet and the induced one due to interfacialcharge redistribution at the MXY/Gr interface. Such an interplay is shown to behighly effective in altering the electrostatic potential difference across thevdW Janus heterostructure, determining its ESBH, thence Schottky (Ohmic)contact type. These computational findings contribute guidelines to controlelectrical contacts in Janus heterostructures towards rational design ofelectrical contacts in nanoscale devices.

The Role of Permanent and Induced Electrostatic Dipole Moments for  Schottky Barriers in Janus MXY/Graphene Heterostructures: a First Principles  Study