Physical Insights on the Ambiguous Metal–Graphene Interface and Proposal for Improved Contact Resistance

The ambiguous behavior of metal-graphene interface has been addressed in this paper using density functional theory and nonequilibrium Green´s function formalism. For the first time, the fundamental chemistry of metal-graphene interface, in particular role of sp-hybridized and sp²-hybridized carbon atoms, has been emphasized and discussed in detail in this paper. It was discovered that the sp-hybridized sites at the edge of a graphene monolayer contribute to 40% of current conduction when compared with sp²-hybridized atom sites in the graphene-metal overlap region. Moreover, we highlighted the insignificance of an additional metal layer, i.e., sandwiched contact, due to lacking sp-hybridized carbon sites. A fundamental way of defining the contact resistance, while keeping chemical bonding in mind, has been proposed. The bonding insight has been further used to propose the novel ways of interfacing metal with graphene, which results in a 40% reduction in contact resistance.