Lattice distortion and electron charge redistribution induced by defects in graphene

Lattice distortion and electronic charge localization induced by vacancy and embedded-atom defects in graphene were studied by tight-binding (TB) calculations using the recently developed three-center TB potential model. We showed that the formation energies of the defects are strongly correlated with the number of dangling bonds and number of embedded atoms, as well as the magnitude of the graphene lattice distortion induced by the defects. We also showed that the defects introduce localized electronic states in the graphene which would affect the electron transport properties of graphene.