Effect of Fe, Co, Si and Ge impurities on optical properties of graphene sheet

• Graphene sheet with Fe and Co impurities is metal.
• Graphene sheet with Si and Ge impurities is semiconductor with 0.2 eV energy band gap.
• These sheets optical spectra have metallic behavior for perpendicular polarization.
• These sheets optical spectra have semiconductor behavior for parallel polarization.
• Graphene sheet with Si and Ge impurities can use for optoelectronic devices.

The electronic and linear optical properties of pure graphene and impurity-graphene (with Fe, Co, Si and Ge impurities) sheets are investigated by using the full potential linear augmented plane wave plus local orbital (FPLAPW + lo) in the framework of the density functional theory (DFT). The calculated results are obtained within the generalized gradient approximation using the Perdew–Burke–Ernzerhof scheme in the presence of spin-orbit interaction. The band structure, partial electron density of states, dielectric function, absorption coefficient, optical conductivity, extinction index, energy loss function, reflectivity and the refraction index of these sheets for parallel and perpendicular electromagnetic wave polarization to sheet are investigated. The optical conductivity of Si-graphene and Ge-graphene sheets for the parallel electromagnetic wave polarization to the sheet starts with a gap about 0.4 eV confirms that these sheets have semiconductor behavior. Also the optical spectra of these sheets are anisotropic along these two wave polarizations. The dielectric function in the static limit of pure graphene sheet for perpendicular electromagnetic wave polarization to sheet does not significant change in the presence of Si, Ge, Fe and Co impurities. The static refractive index of Fe-graphene and Co-graphene sheets for parallel electromagnetic wave polarization to sheet is much larger than the corresponding value of pure graphene sheet.