Impurities on graphene: Midgap states and migration barriers (original) (raw)

Monovalent impurities on graphene can be categorized into ionically and covalently bond impurities, each affecting electron scattering differently. The study highlights that covalently bond impurities create universal midgap states, primarily stable due to effective decoupling from graphene’s n bands, while ionically bond impurities exhibit lower migration barriers. Ab-initio calculations on various adsorbates (H, Li, Na, K, Cs, F, Cl, Br, I, CH3, and OH) reveal significant insights into the electronic structure and migration dynamics of these impurities, which are key to improving charge carrier mobility and optimizing chemical functionalization in graphene.