Atomic structures of the G/g-ZnO nanocomposite ((a) top view and (b) side view). The gray, red, and blue balls denote carbon, oxygen, and zinc atoms, respectively.
Electronic band structures of (a) graphene, (b) g-ZnO, (c) Al, and (d) Li doped g-ZnO monolayers. The vacuum level is set to zero and the Fermi level is marked by red dotted lines.
Electronic band structures of (a) G/g-ZnO, (b) G/Al doped g-ZnO, and (c) G/Li doped g-ZnO nanocomposites. The Fermi level is set to zero and marked by red dotted lines.
Differential charge density with a isosurface value of 0.002 e/Å3 for (a) G/g-ZnO, (b) G/Al doped g-ZnO, and (c) G/Li doped g-ZnO nanocomposites. The red and blue regions indicate electron increase and decrease, respectively.
Imaginary part (ε′′) of dielectric function of graphene and g-ZnO monolayers as well as corresponding G/g-ZnO nanocomposites for the polarization vector perpendicular to the surface.
DFT-D2 calculated equilibrium interfacial distance D 0 (Å), binding energy per carbon atom E b (meV), graphene Dirac point shifts relative to the Fermi level △E D (eV) in different G/g-ZnO nanocomposites, and the work function W f (eV) of different g-ZnO monolayers. The work function of graphene is calculated to be W f = 4.3 eV in this work. Previous theoretical results are 4.2–4.7 eV 18,20 and experimental measurements are 4.6 eV. 80,81
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