Functionalization of SnS2 monolayer towards spintronic applications by doping with FeXn (X = C and N; n = 1, 3, and 6) clusters

Abstract

In this work, doping with \(\hbox {FeX}_{{n}}\) (X = C and N; n = 1, 3, and 6) is proposed as an efficient way to modify the electronic and magnetic properties of \(\hbox {SnS}_{{2}}\) monolayer. Pristine monolayer is proven to be a two-dimensional (2D) nonmagnetic semiconductor material with indirect gap value of 1.58(2.37) eV obtained from PBE(HSE06)-based calculations. Doping with single Fe (\(\hbox {Fe}_{{Sn}}\) system) and N (\(\hbox {N}_{{S}}\) system) atoms produces total magnetic moments of 4.00 and 1.00 \(\mu _{B}\), respectively. \(\hbox {Fe}_{{Sn}}\) is a 2D half-metallic material, while the magnetic semiconductor nature is obtained for \(\hbox {N}_{{S}}\) system. In contrast, the substitution of C atom (\(\hbox {C}_{{S}}\) system) causes a band gap reduction of the order of 66.46%, preserving the nonmagnetic nature of \(\hbox {SnS}_{{2}}\) monolayer. Significant magnetism is also induced by doping with \(\hbox {FeX}_{{n}}\) (\(\hbox {D}_{{FeXn}}\) systems) clusters, where Fe and X atoms originate mainly the systems magnetism. In these cases, total magnetic moment depends on the spin coupling insides \(\hbox {FeC}_{{n}}\) clusters, such that values between 0.00 and 8.00 \(\mu _{B}\) are obtained. Interestingly, the feature-rich half-metallicity is found for \(\hbox {D}_{{FeC3}}\), \(\hbox {D}_{{FeN3}}\), and \(\hbox {D}_{{FeN6}}\) systems. Moreover, \(\hbox {D}_{{FeC}}\), \(\hbox {D}_{{FeN}}\), and \(\hbox {D}_{{FeC6}}\) systems are proven to be magnetic semiconductor 2D materials. Bader charge analysis asserts that Fe atom loses charge to transfer to the host monolayer, meanwhile C and N impurities attract charge from the host monolayer. Our study provides insights into the coeffects of Fe and X impurities into \(\hbox {SnS}_{{2}}\) monolayer lattice, which may be useful for further functionalization of this 2D material towards spintronic applications.