Dipole engineering to achieve interface dependent electric contact in Janus MoSO/graphene heterostructure

Large Schottky barriers formed at the interfaces between graphene and 2D semiconductors often degrade device performance. Here, taking the Janus MoSO as a prototype and using the first-principles calculations together with the band unfolding technique, we demonstrate that the Ohmic contact (OC), which is absent in pristine graphene/MoXY (X/Y = S, Se, Te. X ≠ Y), is realized in the pristine graphene/MoSO (G/MoSO) heterostructure. G/OMoS shows the n-type OC (OC-n) that leads to the p-doping of the graphene layer with a hole density of 1.17×1013/cm2, while G/SMoO exhibits the p-type Schottky contact with a tunable Schottky barrier height. The realization of OC and the interface dependent contact type are mainly attributed to the large intrinsic dipole between asymmetric S and O layers, which dominate the different behaviors of charge transfer and the associated interface dipole in heterostructures. Inspired by the finding, considering the larger dipole moment in Janus MoSeO and MoTeO, we further confirm that both OC-n and OC-p exist in pristine G/MoSeO and G/MoTeO. Moreover, on comparison with MoSO, both G/OMoS and G/SMoO show enhanced optical absorptions (∼105 cm−1) in most of the visible light range. Our results not only show the potential application of G/MoSO in nanoelectronic devices such as field-effect transistors but also indicate that dipole engineering would help us to predict or design desirable electric contacts of Janus-transition metal dichalcogenide-based metal/semiconductor systems in advance.