A theoretical analysis of the chemical bonding and electronic structure of graphene interacting with Group IA and Group VIIA elements

摘要

We propose a new class of materials, which can be viewed as graphenederivatives involving Group IA or Group VIIA elements, forming what we refer toas graphXene. We show that in several cases large band gaps can be found toopen up, whereas in other cases a semimetallic behavior is found. Formationenergies indicate that under ambient conditions, sp$^3$ and mixed sp$^2$/sp$^3$systems will form. The results presented allow us to propose that by carefultuning of the relative concentration of the adsorbed atoms, it should bepossible to tune the band gap of graphXene to take any value between 0 and 6.4eV.