The intrinsic interface properties of the top and edge 1T/2H MoS2 contact: A first-principles study

The promised performance of monolayer molybdenum disulfide (MoS2)-based devices is hindered by the high electrical resistance at the metal-MoS2 contact. Benefitting from the metallic phase of MoS2, 1T-MoS2 is considered a potential electrode material for the semiconducting 2H-MoS2. In this paper, we report a comparative study of the allotropic 1T/2H MoS2 contact with different contact types. The edge-contact interface has a low tunnel barrier, high charge density, and even Ohmic contact with no Schottky barrier, which implies that this contact may overcome the resistance limit for the electrode-MoS2 contact. The outstanding interface properties of the 1T/2H MoS2 edge contact originate from the excess in-plane dangling bonds in the edge position. Based on our results, the edge-contact model is ideal for the 1T/2H MoS2 contact and may solve the problem of MoS2 contact resistance. Published by AIP Publishing.