Emergence of metallic states at 2D MoSSe/GaAs Janus interface: a DFT study

Abstract

The stability and the electronic properties of two dimensional (2D) GaAs/MoSSe Janus interfaces were investigated using first principles density functional theory calculations. The effect of different atomic terminations on the interface stability, electronic properties and charge transfer at the interfaces were analyzed. Metallic states are formed at the stable MoSSe/GaAs interface owing to the synergistic effect of the presence of 2D occupied antibonding states in MoSSe and the band alignment at the interface. The non-symmetric structure of MoSSe Janus material turns out to play a key role to control the electronic properties of the stable Janus interface, which will be crucial deciding factor for practical applications.