Graphene -- Electric properties, Electron transport, Molecules, Amines, Charge exchange reactions
We have employed first-principle calculations to study transformation of graphene’s electronic structure under functionalization by covalent bonds with different atomic and molecular groups - epoxies, amines, PFPA. It is shown that this functionalization leads to an opening in the graphene’s band gap on order of tens meV, but also leads to reduction of electrical conductivity. We also discuss the influence of charge exchange between the functionalizing molecule and graphene’s conjugated electrons on electron transport properties.
Plachinda, P., Evans, D., & Solanki, R. (2017). Electrical properties of covalently functionalized graphene. Aims Materials Science, 4(2), 340-362.