First-Principle Analysis of Transition Metal Edge-Passivated Armchair Graphene Nanoribbons for Nanoscale Interconnects

Abstract

In this article, the importance of edge-passivation with transition metals (TM) in armchair graphene nanoribbons (AGNRs) is described for interconnect applications. The electronic and transport properties of TM edge-passivated AGNRs structure is found to be exceptional in comparison to hydrogen edge-passivated AGNRs. Detailed analysis of binding energy, E- k diagram, density of states (DOS), transmission spectrum, current-voltage characteristics and number of conduction channels of TM edge-passivated AGNRs configuration has been performed using density functional theory and non-equilibrium Green function technique. The significant interconnect performance metrics such as delay, energy-delay-product (EDP) have also been evaluated to justify the importance of projected work. The TMs considered in this work are Palladium (Pd), Platinum (Pt), Rhodium (Rh) and Ruthenium (Ru). It is observed that both-side edge-passivation provides better results as compared to single-side. Ru is the potential TM that provides higher currents among all when used in both-edge passivated AGNRs. Ru-AGNR-Ru shows a 10.6x lesser delay and 9.2x lesser EDP as compared to H-AGNR-H interconnects. Therefore, taking all the results into account, both edge Ru-passivated AGNRs i.e., Ru-AGNR-Ru, with the most stable structure in both side TM edge passivation, proves to be the best contender for future interconnect applications.