First-principles Researches On Adsorpted System Of Graphene-like InSe Nanosheet

Several Graphene-like nanosheets,namely adsorbed 2D InSe materials are designed,using the first principles researches based on the density functional theory.Then their geometric structures are optimized and the corresponding adsorption energies are calculated.Furthermore,the magnetic and electric properties of nanosheets with stable adsorption structures are investigated.In additions,the micro mechanisms of these magnetic and electric properties are analyzed by the crystal field theory.Adsorbed materials include transition metal elements,halogen elements and superhalogenated molecules.It is expected that above researches will be in favor of providing valuable theoretical references for experimental and theoretical researches of Graphene-like materials,and then the design of spintronic devices.The main results are shown as follows.Firstly,several half-metallic Graphene-like nanosheets,namely transition metals absorbed monolayers TM-InSe?TM=Mn,Fe and Co?,are predicted by the first-principles calculations.Their structural,electric and magnetic properties are studied systemically.The pristine InSe nanosheet is a typical semi-conductor,but TM-InSe nanosheets are conductive.They are half-metallic 2D materials.Calculated total magnetic moments of TM-InSe nanosheets are about 5.180,3.930 and 1.280?_B for TM=Mn,Fe and Co,respectively.Their conductibility,half-metallicity and magnetic moments come mainly from absorbed TM-ions,partially from In-and Se-ions.For Mn-InSe and Fe-InSe nanosheets,TM-3d4s and Se-4p_z electrons enter into the molecular orbitals in high spin sequence,but for the Co-InSe nanosheet,electrons enter into the molecular orbitals in low spin sequence.Electronic structures of the Mn-InSe,Fe-InSe and Co-InSe nanosheets are?¹??¹?d⁵?d¹??*¹?,?¹??¹?d⁵?d²??*¹?and?¹??¹?d⁵?d⁴?,respectively.Secondly,several half-metallic Graphene-like nanosheets,the halogen atom absorbed monolayer InSe-X?X=F,Cl,Br and I?,are predicted by the first-principles calculations.Their structural,electric and magnetic properties are studied in systemically.The X-ion?X=F,Cl,Br and I?absorbed monolayer InSe-X are electronically conductive.They are possible half-metallic 2D materials.Their magnetic moments are equal or near to 1.000?_B.In InSe-F,there are sp² hybridized orbitals caused by the crystal field and its electroconductibility,half-metallicity and magnetic moments origin from the In-and Se-ion.In InSe-X?X=Cl,Br and I?,there are sp³ hybridized orbital and their electroconductibility,half-metallicity and magnetic moments origin mainly from X-ions,and partially from the In-and Se-ion.Thirdly,the structure of MnCl₃-absorbed InSe nanosheets with different absorption concentration are optimized,where the absorption concentrations are 5.6%,6.3%,9.2%,11.0%,12.5%,16.7%and 25.0%,respectively.Then,the spin-polarized energy band structures and densities of the states,the bader charges,charge difference and the absorption energies are calculated.Results show that the nanosheet with x=25.0%and without the applied EF is half-metallic.Meanwhile,if the electric field?EF?is applied on the Inse nanosheet with x=12.5%,the obvious magnetic moments will be induced.If the electric field reaches up to 0.6 V/?,the half-metallicity will be observed.