First-Principles Studies Of Structural,Magnetic,Mechanical And Electronic Properties Of Fe-Graphene

Graphene is a two-dimensional material with hexagonal honeycomb lattice structures.It has ultrafast electron mobility,excellent thermal conductivity and good flexibility properties.Thus,graphene is widely used in sensors,superconductor,and supercapacity,etc.Moreover,graphene has the weak spin-orbit coupling effect,which is considered to be an ideal material of spintronics.Its spin characteristic can be controlled.Furthermore,graphene can be combined with other atoms or two-dimensional materials,which has the nature of more flexible control space and a wider range of applications.In this study,a systemic theoretical study of iron monolayer on graphene ribbon edges(Fe-GR)has been carried out by using density functional theory.Thermodynamic stabilities,electronic and magnetic properties of Fe-GR with different edge types and adsorption locations were investigated.According to the Clar's rule,the formation energies and density of states atom are found to rely tightly on the ribbon's periodic length.Moreover,Fe atoms on reconstructed zigzag edges are also more stable for the lower formation energies and semiconducting properties.The magnetic properties are found sensitively to depend on the structural details,especially on the local bond environment.Then,we study the structural,mechanical and magnetic properties of the Fe membranes embedded in graphene nanoribbon.We find that the number of the iron atoms has a significant impact on the thermodynamic stability and magnetization of the system.The mechanical properties analysis shows that the intrinsic strength of the system is not only related to the number of Fe atom,but also associated with the interface type of graphene nanoribbon take place.While the fracture site always located inside the iron domain regardless the interface type.The analysis of magnetic properties shows that magnetic mainly comes from the spin magnetic moment of the Fe atoms,part of adjacent C atoms with Fe atoms induced magnetic moment.In addition,the magnetic moment of the system can be significantly affected by uniaxial strains.In particular,when the strain reaches the critical value(9%),the magnetic moment will change abruptly for the case of Fe membrane embedded in graphene at critical strain.This provides a viable method to control the magnetic properties of graphene by strain for future spintronics device.Our above theoretical results are supposed to give some help to experimental measurement,basic properties and device design.