Theoretical Investigation of Oxidation of Bottom-up Graphene Nanoribbons

Graphene nanoribbons are very promising candidates for applications in nanoelectronics. Their stability against oxidation is thus of paramount importance. It is also necessary to understand the changes in their electronic properties after oxidation. We conduct a systematic first principles investigation of various potential oxidation-induced defect groups in GNR and study their electronic properties. The results are compared with experimental observations from scanning tunneling microscopy, Raman, and x-ray photoelectron spectroscopy, and are used to determine the common types of oxidation-induced defects. We also analyze the thermodynamic stabilities of possible oxygen configurations by calculating their formation energies and compare the chemical reactivities of armchair and zigzag edges. We show that oxygen defects alter GNRs' electronic structure sufficiently to enable the use of GNRs' as high temperature oxygen sensors.