Location Preference of Boron and Nitrogen Dopants at Graphene/Copper Interface

Controlling the placement of dopants can significantly tailor graphene's properties, but this process is influenced by copper substrates during vapor deposition. Understanding the influence of interfacial atomic structures on the preference for dopant locations is crucial. In this work, we conducted a systematic first-principles study of boron and nitrogen-doped graphene on copper {111}, considering both sublattice and superlattice configurations. Our calculations revealed that the formation energy is minimized at top-fcc^b site (-0.60 eV) for boron and hcp-fcc^a site (1.94 eV) for nitrogen, suggesting a possible selective distribution of dopants in both sublattice and superlattice arrangements at the graphene/copper interface. Furthermore, a lower formation energy indicates a higher release of energy during doping, resulting in a stronger interfacial binding. Since formation energy is closely associated with out-of-plane interactions, while in-plane interactions remain relatively stable, these differences offer potential avenues for modifying dopant distribution at graphene/copper interfaces.