Detailed formation processes of stable dislocations in graphene

Abstract

We use time-dependent HRTEM to reveal that stable dislocation pairs in graphene are formed from an initial complex multi-vacancy cluster that undergoes multiple bond rotations and adatom incorporation. In the process, it is found that the transformation from the formed complex multi-vacancy cluster can proceed without the increase of vacancy because many atoms and dimers are not only evaporated but also actively adsorbed. In tight-binding molecular dynamics simulations, it is confirmed that adatoms play an important role in the reconstruction of non-hexagonal rings into hexagonal rings. From density functional theory calculations, it is also found from simulations that there is a favorable distance between two dislocations pointing away from each other (i.e. formed from atom loss). For dislocation pairs pointing away from each other, the hillock–basin structure is more stable than the hillock–hillock structure for dislocation pairs pointing away from each other (i.e. formed from atom loss).