Density functional theory study of fullerenes adsorption on nitrogenated holey graphene sheet

Abstract

The effect of C₂₀ and C₆₀ fullerenes adsorption on the electronic properties of nitrogenated holey graphene sheet was investigated using density functional theory. The optimal configurations, adsorption energies, charge transfer, electronic band structures, and density of states of nitrogenated graphene sheets with adsorbed fullerenes were obtained. The small adsorption energy, large adsorption distance, and small amount of charge transfer indicate physisorption of fullerenes on nitrogenated graphene sheets. It is found that C₂₀ fullerenes behave as p-type dopant, while C₆₀ fullerenes work similar to n-type one. Adsorption of fullerene decreases the energy band gap of the nitrogenated holey graphene sheets with semiconducting properties. The C₆₀ fullerene decreases the energy band gap of nitrogenated holey graphene sheet more than the C₂₀ fullerene. The effect of the number of adsorbed fullerenes on the energy band gap of the nitrogenated holey graphene sheets is not considerable. Our results suggest hybrid structures composed of fullerenes and nitrogenated holey graphene sheet with great potential for electronics applications.

Keywords:

• nitrogenated holey graphene
• fullerene
• electronic properties
• density functional theory

Additional information

Funding

The work was supported by Shahid Rajaee Teacher Training University.