Modification of plasmonic properties in several transition metal-doped graphene studied by the first principles method

Graphene doped with different transition metal (TM) atoms, namely, Co, Ni, Cu, Zn, and Au, have been investigated through first-principles calculations. The TM atom forms a substitutional defect, replacing one carbon atom in the graphene basal plane, which considerably can be obtained through wet or dry chemical processes as reported elsewhere. The calculation results showed that TM atom substitution leads to the opening of a band gap and the emergence of mid-gap states with the Fermi energy in the middle of it. The effects on optical properties were seen from the calculated optical absorption and Electron Energy Loss Spectroscopy (EELS) spectra. Two EELS bands are seen in the far UV region corresponding to the pi and (pi + sigma) plasmons but the influence of the substituted TM effects on the plasmon frequency is small. On the other hand, as the Fermi energy level appears in the middle of the mid-gap state band while the real part of its dielectric permittivity at low photon energy is negative, these TM-doped graphene have a metal-like characteristic. Hence, plasmon wave excitation can be expected at the THz region which is dependent on the dopant TM atom. The plasmon excitation in these TM-doped graphene is thus principally similar to the plasmonic excitation in pure graphene by electric or magnetic fields, where the Fermi energy level is shifted from the graphene Dirac point leading to the possibility of an intraband transition.

Automated summary

Graphene doped with different transition metal atoms (Co, Ni, Cu, Zn, and Au) was studied using first-principles calculations. Substituting TM atoms for carbon atoms in the graphene basal plane led to the opening of a band gap and the emergence of mid-gap states. Optical properties were affected, as observed from optical absorption and EELS spectra. Plasmon wave excitation was expected at the THz region, dependent on the dopant TM atom.