A Study On Electronic Transport Properties Of FeN₃-Embedded GNRs

Graphene,due to its unique properties,has received continuous attention and extensive research by researchers.Different forms of graphene have been found,including two-dimensional graphene nanosheets?GNS?,one-dimensional graphene nanoribbons?GNR?and zero-dimensional graphene quantum dots?GQD?.In this paper,our research mainly focuses on graphene nanoribbons.Graphene nanoribbons can be modified by morphology control and chemical doping.We use the first-principles combined with density functional theory and non-equilibrium Green's function to study the electrical properties,energy band,distribution density of States and electron transport properties of FeN₃-doped graphene nanoribbons?FeN₃-GNRs?.The following conclusions have been drawn.Previous studies have shown that armchair graphene nanoribbons?AGNRs?are non-spin-polarized,and zigzag graphene nanoribbons?ZGNRs?exhibit extremely unstable spin-antiferromagnetic states at room temperature.However,after doping with FeN3,armchair graphene nanoribbons?AGNRs?and zigzag graphene nanoribbons?ZGNRs?exhibit stable ferromagnetic state at room temperature.The band structure of FeN3-AGNRs shows that there are two isolated spin-down bands near the Fermi level,which indicates that the armchair graphene nanoribbons have obvious energy level splitting due to the doping of FeN3.At the same time,because the electronic structure of FeN3 doped AGNRs has changed significantly,strong current polarization?current-polarization approaching 100%?and spin-dependent negative differential effect?NDR?have been induced.And because FeN3 has a distinct effect on the band structure of the spin-up system and the spin-down system,it leads to spin-related transport behavior and significant current polarization.These properties indicate that armchair graphene nanoribbons based on FeN3 have broad application prospects in spintronics.