Modification of Aminated Graphene with Subnanometer-Sized ZnO Nanoparticles: Ab Initio Study of Electronic Properties and Electrical Conductivity

Using computer materials science methods based on density functional theory, the influence of subnanometer-sized ZnO nanoparticles on the electronic properties and electrical conductivity of aminated graphene was studied. It has been established that nanoparticles with a (001) surface are the most energetically favorable. The nanoparticles form a covalent bond with the aminated graphene through nitrogen atoms. Depending on the ratio of the number of oxygen and zinc atoms, the interaction of nanoparticleswith graphene can occur in different ways, including the detachment of amine groups from graphene with the simultaneous formation of covalent bonds between the nanoparticle and basal graphene. The nature and degree of influence of nanoparticles on the electrical conductivity of amine graphene has been determined. When amine groups are removed, the electrical conductivity decreases by more than 2 times.