Controlling the electronic properties of Gd: MoS₂ monolayer with perpendicular electric field

A systematic computational study to demonstrate electric field dependence of electronic properties of Gd doped MoS₂monolayer is being reported. Density functional theory (DFT) based calculated were performed using ADF-BAND package to investigate the effects of applied electric field on pure and Gd doped monolayer of MoS₂using supercell approach. A detailed analysis of electric field dependence of host and dopant related states in the monolayers was carried out and discussed to explore the possible implications in devices. The findings on the basis of calculated results indicate that band gap of the monolayer decrease with increase in value of applied electric field. A model indicating this behaviour is also reported. It was further revealed that the formation energy of the monolayers exhibits a consistent decrease with increase in electric field.