The Electronic And Magnetic Properties Of Two-dimension Materials With 3D Metal Trioxide And Tetraoxide Oxide Superhalogen Clunster-doped By First Principles Calculation

With the release of graphene which has the unique electronic properties,the researchers think it is very likely to has been applied in the next generation of electronic devices.In view of the excellent properties of graphene,so the other 2d materials with the similar structure to graphene also got intensive attention of researchers.In this paper,we meticulously study the electronic and magnetic properties magnetic of superhalogen-doped two-dimensional monolayer BN,monolayer ZnO,and Gr/ZnO van der Waals heterojunction by using the first-principles calculation method based on density functional theory.the main contents are as follows:First-in the first chapter of the content,we introduce the excellent properties of graphene,and point out its shortcomings,and briefly describe the current situation of graphene-like research.On the basis of predecessors,we put forward our own view:by doping the transition metal oxide,obtaining a lower forming energy,magnetic stability two-dimensional material.Secondly-in the second chapter of the content,we detailly introduce the theoretical basis of the experimental software-the first principle of density functional theory.Next-in the third chapter of the article,we gave a detail account of our main work I did during my graduate and the significance of my work.Specifically as follow:(1)The structure electronic and magnetic coupling properties of BN doped with transition metal atoms(Mn,Fe,Co,Cr,Ni,Ti,V)and transition metal oxide superhalon clusters(MnO3(4),FeO3(4),CoO3(4),CrO3(4),NiO3(4),TiO3(4),VO3(4))were studied.Through calculating forming energy and binding energy,we study the thermodynamic stability and structure stability of various doping systems.The electronic structure and magnetic coupling properties of various doping systems were studied by calculating the state density,band structure,differential charge density and spin charge density.(2)The structure,electronic and magnetic properties of two-dimensional ZnO single-layer doped with transition metal oxide clusters.(3)The electron structure of Gr/Zn0-Mn03(4)van der Waals heterojunction is studied.And we try to control the spin polarization character of the graphene layer by changing the interlayer spacing and doping concentration.The possibility of introducing spin polarization and opening a certain bandgap in graphene without changing the excellent properties of electrons in it.Finally,after a series of studies,we have come to the conclusion that:(1)the ultrahaler cluster doping has the characteristics of lower formation,higher binding,and the ability to obtain stable magnetic properties of the doped material.(2)Based on the two-dimensional ZnO doped with MnO3(4)clusters,we found that the excellent properties of graphene were nearly not affected,and the band gap of graphene layer was opened and magnetic was introduced,but relatively small.However,through our further study,we found that the bandgap and magnetic properties of the graphene layer could be increased correspondingly when the interlayer spacing of Gr/ZnO-MnO3(4)was reduced.