First Principles Study of Electronic and Magnetic Properties of Co‐Doped Armchair Graphene Nanoribbons

Abstract

Using the first principles calculations, we have studied the atomic and electronic structures of single Co atom incorporated with divacancy in armchair graphene nanoribbon (AGNR). Our calculated results show that the Co atom embedded in AGNR gives rise to significant impacts on the band structures and the FM spin configuration is the ground state. The presence of the Co doping could introduce magnetic properties. The calculated results revealed the arising of spin gapless semiconductor characteristics with doping near the edge in both ferromagnetic (FM) and antiferromagnetic (AFM) magnetic configurations, suggesting the robustness for potential application of spintronics. Moreover, the electronic structures of the Co‐doped AGNRs are strongly dependent on the doping sites and the edge configurations.