Tuning Electronic, Magnetic and Transport properties of SnS2 2D-material by rare-earth metal (Y) doping for sensing application: Ab-initio Modelling

In this work, ab-initio study is done based on density functional theory, the structural, electronic, magnetic and transport properties of the pristine SnS2 system under the doping effect of rare-earth metal is explored. The electronic attributes are analyzed in terms of density of states distribution, charge density and energy-band state diagram. The transport properties of the Y- SnS2 monolayer are also evaluated concluding its sensor design module at the device level. The Y doped monolayer is energetically stable, as evidence by the measured binding energy of value -3.121 eV. Doping a Y atom on a SnS2 monolayer transforms its electrical behavior from semi-conductor to conductor, and magnetic behavior from non-magnetic to magnetic material. Additionally, to assure the stability of the doped structure the phonon calculations were also performed.