Functionalization of the pristine and stone-wales defected BC3 graphenes with pyrene

The functionalization of pristine and Stone-Wales defected BC3 nanosheets with a pyrene molecule was investigated using density functional theory. Frontier molecular analysis shows that the main interaction is π-π stacking, releasing energies in the range of 143.6 to 169.1 kJ mol(-1). We predicted that after the functionalization process, the electrical conductance of the pristine sheet may be increased. Also, it modifies the work function of the pristine sheet and, as a consequence, its field-emission current densities may significantly enhance. However, the pyrene functionalization results in little change in the electronic properties of the defected sheet.