The First-principles Study On The Magnetic Properties Of Transition Metal Doping Monolayer SnS

Two dimensional materials have attracted considerable attention due to their unique properties.Two dimensional semiconductor materials are intrinsically nonmagnetic,which impede their application in spintronic devices.It is necessary to introduce tunable magnetic property in two dimensional semiconductor materials for application in spin-electronic devices.As known,substitutional doping,strain,vacancy and adsorption can effectively induce the magnetism in two dimensional materials.At present,transition metals substitutional doping has been widely used to introduce magnetic property in two dimensional semiconductor materials.Similar to phosphorene,monolayer ?-Sn S is non-magnetic semiconductor with a band gap of 1.38 e V,which means that it are suitable for applications in nano-spintronics.Up to now,the investigation about the magnetic property in monolayer ?-Sn S have not been reported.In this paper,we systematically investigate the magnetic property,the geometry structure and the electronic structure of transition metals substitutional doped monolayer Sn S by using first-principles calculations.The main results are as follows:.1.For V,Cr,Mn,Fe,Co and Ni doped monolayer Sn S,the GGA calculations show that Ni doped monolayer Sn S is non-magnetic,while the magnetic moments induced by a V,Cr,Mn,Fe and Co doping atom are 3?,4?,5?,4? and 3?,respectively.The main part of the magnetic moments induced by dopant come from 3d orbitals of dopant with a small contribution from the p orbitals the neighboring S and Sn atoms around dopant.In addition,the band crossed by the Fermi level for Ni doped system show a large dispersion along the high-symmetry lines,indicating extended character of the band crossed by the Fermi level,which is the reason why the substitutional doping of Ni cannot induce the magnetism in doped Sn S monolayer.Furthermore,the strong magnetic coupling between the moments induced by two Cr is long-range ferromagnetic.2.For V,Cr,Mn,Fe,Co and Ni doped monolayer Sn S,the GGA+U calculations show that the magnetic moments induced by a V,Cr,Mn,Fe,Co and Ni doping atom are 3?,4?,5?,4?,3? and 2?,respectively.In contrast to GGA calculation,the U correction for the 3d states significantly increase the stability of spin polarization state of doped monolayer Sn S.,Especially,the U correction for the Ni-3d states transforms the ground states of the Ni doped monolayer Sn S from non-spin polarized state to spin polarized state.In addition,the U correction not only obviously increases the moment of doping atoms,but also significantly change the magnetic coupling between two doping atoms.Above all,the U correction for the 3d states of transition metal can not been neglected.