Configurations of structural defects in graphene and their effects on its transport properties

Abstract: The chapter combines analytical (statistical-thermodynamic and kinetic) with numerical (Kubo-Greenwood-formalism-based) approaches used to ascertain an influence of the configurations of point (impurities, vacancies) and line (grain boundaries, atomic steps) defects on the charge transport in graphene. Possible substitutional and interstitial graphene-based superstructures are predicted and described. The arrangements of dopants over sites or interstices related with interatomic-interaction energies governing the configurations of impurities. Depending on whether the interatomic interactions are short- or long-range, the low-temperature stability diagrams in terms of interaction-energy parameters are obtained. The dominance of intersublattice interactions in competition with intrasublattice ones results in a nonmonotony of ordering-process kinetics. Spatial correlations of impurities do not affect the electronic conductivity of graphene for the most important experimentally-relevant cases of point defects, neutral adatoms and screened charged impurities, while atomic ordering can give rise in the conductivity up to tens times for weak and strong short-range potentials. There is no ordering effect manifestation for long-range potentials. The anisotropy of the conductivity along and across the line defects is revealed and gives rise in the conductivity of graphene with correlated line defects as compared with the case of random ones. Simultaneously correlated (and/or ordered) point and line defects in graphene can give rise in the conductivity up to hundreds times vs. their random distribution. On an example of different B or N doping configurations in graphene, results from the Kubo-Greenwood approach are compared with those obtained from DFT method.