Study of novel properties of graphene-ZnO heterojunction interface using density functional theory

Abstract

Studies of the structural, electronic, and optical characteristics of the interfaces between graphene and ZnO polar surfaces is carried out using first-principles simulations. At the interface, a strong van der Waals force is present, and because of the different work functions of graphene and ZnO, charge transfer takes place. Graphene's superior conductivity is not impacted by its interaction with ZnO, since its Dirac point is unaffected despite its adsorption on ZnO. In hybrid systems, excited electrons with energies between 0 and 3 eV (above Fermi energy) are primarily accumulated on graphene. The calculations offer a theoretical justification for the successful operation of graphene / ZnO hybrid materials as photocatalysts and solar cells. ZnO semiconductor is found to be a suitable material with modest band gap, ($\sim$ 3 eV), having high transparency in visible region and a high optical conductivity.