Atomistic Modeling to Engineer Ohmic Contacts between Monolayer MoS2 and Transition Metals

First principle based atomistic simulations are carried out to study the contact interface between monolayer MoS and transition metals. Density functional theory is used to calculate total energy at the contact interface, density of states and effective electrostatic potential to investigate elemental transition metals for Ohmic contact with transition metal dichalcogenides. Interface study of cubic lattice orientation with monolayer MoS reveals that (100) plane for 3d group elements and (110) plane for 4d and 5d group elements exhibit stable configuration for Ohmic contact formation. The electronic density of states reveals the choice of suitable transition metals as appropriate electrode material for ideal Ohmic contact with MoS monolayer, while the effective crystal potential calculation reveal the electronic potential energy discontinuity at the contact interface for engineering lowest Schottky barrier height. © 2020 IEEE.