Investigation of electronic stabilities and properties of Mn-doped Janus WSSe monolayer

Abstract

In this paper, the impact of Mn doping on Janus WSSe monolayer (WSSe ML) is investigated to insight the electronic stabilities and properties using first-principle DFT method. The electronic stability of both (pristine and doped) WSSe ML is confirmed with the calculation of formation energy (Eform) and binding energy (Eb) respectively. The total density of states (TDOS) analysis depict that the pristine state of WSSe monolayer shows non-magnetic behaviour and magnetic behaviour is induced after doping of 6.25% Mn-atom in WSSe monolayer which is alignment with the charge distribution. The percentage (%) spin-polarization has been discussed to explore Mn-doped WSSe monolayer for the spintronic applications. The band structure shows bandgap modulation from 1.71 eV to 0.30 eV after the Mn doping in WSSe monolayer. Consequently, work function (WF) and electronic conductivity (σ) for pristine and Mn doped WSSe monolayer is altered to 0.12eV and room temperature conductivity increased with the factor of ∼1011 respectively. The modulation of electronic conductivity further results in higher Sensitivity. Lastly, the high ION/IOFF ratio has been discussed to explore Mn-doped WSSe monolayer for device switching application. The calculated results are in good contract with the available stated values.