Band-gap tuning of graphene by Mg doping and adsorption of Br and Be on impurity: A DFT study

Abstract First principles DFT calculations have been performed to investigate the geometrical and electronic properties, and charge transfer mechanism of different impurities doped/adsorbed in graphene. The results indicate that Be and Mg doping significantly alter the structural and electronic properties of graphene. Studying different configurations of doping/adsorption of Mg, Be and Br we computed a variety of band-gap values, maximum being 0.48 eV. Badar charge analysis indicates that the substitution of impurities leads to valance charge transmission based upon the electronegativity of the atoms. The different band-gap values obtained in our investigations seem sufficient for use of graphene in optoelectronic and such devices where graphene is disable for its use to switch on/off devices.