4H-SiC Ohmic contacts formation by MoS2 layer intercalation: A first-principles study

Due to the difficulty of forming a low Schottky barrier at the interface of a metal/SiC contact, preparing Ohmic contacts is still a key technical problem in developing SiC devices. In this paper, the effects of MoS2 intercalation on the interface properties of metal/SiC (Al, Ag, Ti, Au, and Mg) systems were investigated by first-principles calculation. The calculations show that all the metal/SiC contacts exhibit p-type Schottky contacts with strong Fermi level pinning (FLP) at the interfaces. After inserting a layer of MoS2, the Schottky barrier heights are significantly reduced. All the metal/MoS2/SiC systems are tuned to be n-type Ohmic contacts. By calculating and analyzing electron localization functions, projected band structure, partial density of states, and planar-averaged charge density difference, the Ohmic contact formation mechanism may be due to the saturation of dangling bonds of the SiC surface, the reduction in metal-induced gap states, the formation of interface dipole layer, and the shift of FLP position to the interface of metal/MoS2.