Adatom doping-enriched geometric and electronic properties of pristine graphene: a method to modify the band gap

Abstract

We have investigated the way in which the concentration and distribution of adatoms affect the geometric and electronic properties of graphene. Our calculations were based on the use of first principle under the density functional theory which reveal various types of π-bonding. The energy band structure of this doped graphene material may be explored experimentally by employing angle-resolved photo-emission spectroscopy (ARPES) for electronic band structure measurements and scanning tunneling spectroscopy (STS) for the density-of-states (DOS) both of which have been calculated and reported in this paper. Our calculations show that such adatom doping is responsible for the destruction or appearance of the Dirac-cone structure.