First-principles study on hydrogen adsorption on nitrogen doped graphene

Abstract

In this paper we have investigated the adsorption of Hydrogen on Nitrogen doped graphene in detail by means of first-principles calculations. A comprehensive study is performed of the structural, electronic and optical properties of hydrogen atoms adsorbed on dopant atoms sites and on carbon atoms neighboring dopant atoms. The effect of doping has been investigated by varying the concentration of doping atoms from 3.125%( one atom of nitrogen in 32 host atoms) to 6.25% ( two nitrogen atoms in 32 host atoms). Similarly the effect of adsorption has been investigated by varying the concentration of hydrogen atoms and also varying the adsorption sites. Band structure, partial density of states (PDOS) and optical properties of pure, nitrogen doped and hydrogen adsorbed graphene sheet were calculated using VASP (Vienna ab-initio Simulation Package). The calculated results for pure graphene sheet were then compared with nitrogen doped graphene and Hydrogen adsorbed graphene sheet. It is found that upon nitrogen doping the Dirac point in the graphene band structure shifts below the Fermi Energy level and energy gap appears at the high symmetric K-point. On the other hand, by adsorption of Hydrogen atom, there is further change in the band structure near the Fermi level and also the energy gap at the high symmetric K-point is increased. There is change in the dielectric function and refractive index of the graphene after H atoms adsorption on N-doped graphene. The overall absorption spectra is decreased in case of nitrogen doping and after adsorption process of Hydrogen atoms. However a significant red shift in absorption towards visible range of radiation is found to occur for hydrogen atoms adsorbed on nitrogen doped graphene sheet. The reflectivity peak of graphene increases in low energy region after H adsorption on N-doped graphene. The results can be used to tune the Fermi Energy level and to tailor the optical properties of graphene sheet in visible region.