First-principles study of magnetic and optical properties in dopant-doped two-dimensional SnS2

Abstract

We use GGA and GGA + U methods to calculate the magnetic and optical properties of pure, Fe doped, Mn doped, (Fe, Mn) co-doped and (Fe, Mn, VSn) co-doped SnS2 based on first principles. The results show that both Fe doping and Mn doping have spin polarization. The most stable (0, 3) configuration of (Fe, Mn) co-doped SnS2 exhibits magnetism, which mainly comes from the magnetic coupling between Fe-3d state, Mn-3d state and the nearest neighbor S-3p state of doped atoms. The most stable (0, 3, 1) configuration in (Fe, Mn, VSn) co-doped SnS2 also exhibits magnetism, which comes from the magnetic coupling between Fe-3d state, Mn-3d state and the nearest neighbor S-3p state of doped atoms. We also find that the introduction of doping atoms enhances the electromagnetic absorption capacity of the ɛ1(ω) of the dielectric function and increases the electrical conductivity. Mn doped and (Fe, Mn) co-doped SnS2 have low transmittance properties in visible and ultraviolet light ranges, while Fe doped and (Fe, Mn, VSn) co-doped SnS2 have high transmittance properties in visible and ultraviolet light ranges. Our findings indicate that Fe doped, Mn doped, (Fe, Mn) co-doped and (Fe, Mn, VSn) co-doped SnS2 systems have potential applications in spin semiconductors and optoelectronic devices.