One-dimensional extended lines of divacancy defects in graphene

Abstract

Since the outstanding transport properties of graphene originate from its specific structure, modification at the atomic level of the graphene lattice is needed in order to change its electronic properties. Thus, topological defects play an important role in graphene and related structures. In this work, one-dimensional (1D) arrangement of topological defects in graphene are investigated within a density functional theory framework. These 1D extended lines of pentagons, heptagons and octagons are found to arise either from the reconstruction of divacancies, or from the epitaxial growth of graphene. The energetic stability and the electronic structure of different ideal extended lines of defects are calculated using a first-principles approach. Ab initio scanning tunneling microscopy (STM) images are predicted and compared to recent experiments on epitaxial graphene. Finally, local density of states and quantum transport calculations reveal that these extended lines of defects behave as quasi-1D metallic wires, suggesting their possible role as reactive tracks to anchor molecules or atoms for chemical or sensing applications.