Atomic insights into the fluorinated pristine and defected graphene sheets for inducing the electronic and magnetic properties with the aid of scandium metal decoration- Acumen from density functional theory

Abstract

To scrutinize the electronic and magnetic properties of fluorinated pristine, stone wales, di-vacancy, and two stone wales defected graphene sheets by scandium (Sc) metal decoration, the density functional theory is used. The obtained maximum binding and interaction energy values confirm that the two Sc metals decorated on the direct top and bottom of pentagonal rings of the two stone wales graphene sheet have stronger interactions than others. To validate the interactions, natural population analysis and electron density difference map are performed, revealing that Sc metal is the electron donor in all complexes. After the formation of defects in the pristine sheet, energy gap values are reduced in the defected sheets. The density of states infers the shift in the fermi level of all complexes after defect formation and metal decoration. The ultraviolet–visible spectral analysis exposes the highest absorption peaks of all bare sheets at the UV region and after Sc metal decoration, the peaks get red shifted. The results show that Sc metal decorated on two stone wales graphene sheet interacts better with Sc metals than other complexes. The decoration of single Sc metal in all four bare sheets transforms the sheet from a non-magnetic to a magnetic state but when two Sc metals are decorated it became non-magnetic. The highest degree of spin polarization, P = 4.15 is obtained while decorating a single Sc metal on the hexagonal ring of the pristine sheet. The outcome of this work suggests that Sc metal decoration on pristine and defected graphene sheets has great potential to improve the electronic and magnetic properties of graphene for designing spintronic and data storage devices.