Study of Novel Properties of Graphene-Zno Hetrojunction Interface Using Density Functional theory
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Date
2023-03
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Addis Ababa University
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, (_ 3 eV), having high transparency in visible
region and a high optical conductivity.
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Keywords
Study of Novel Properties, Graphene-Zno, Hetrojunction, Interface Using Density, Functional theory