DFT study of optical properties of pure and doped graphene

• This paper reports DFT results on optical properties of doped graphene.
• Calculations have been made for parallel and perpendicular light polarizations.
• The individual B and N doping does not significantly affect the imaginary dielectric function.
• However high co-doping result in significant red-shift of absorption in visible region.

Ab-initio calculations based on density functional theory (DFT) have been performed to study the optical properties of pure graphene and have been compared to that of individual boron (B), nitrogen (N) and BN co-doped graphene sheet. The effect of doping has been investigated by varying the concentrations of dopants from 3.125% (one atom of the dopant in 32 host atoms) to 18.75% (six dopant atoms in 50 host atoms) for individual B and N doping and from 6.25% (one B/N pair in 32 host atoms) to 75% for BN co-doping. Positions of the dopants have also been varied for the same concentration of substitution doping. The dielectric matrix has been calculated within the random phase approximation (RPA) using VASP (Vienna ab-initio Simulation Package) code. The dielectric function, absorption spectrum and energy loss-function of single layer graphene sheet have been calculated for light polarization parallel and perpendicular to the plane of graphene sheet and compared with doping graphene. The calculated dielectric functions and energy-loss spectra are in reasonable agreement with the available theoretical and experimental results for pure graphene. It has been found that individual B and N doping does not significantly affect the imaginary dielectric function and hence the absorption spectra. However, significant red-shift in absorption towards the visible range of the radiation at high doping is found to occur for the B/N co-doping. The results can be used to tailor the optical properties of graphene in the visible region.

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