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Electronic and optical properties of graphene and graphitic ZnO nanocomposite structures
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10.1063/1.4796602
/content/aip/journal/jcp/138/12/10.1063/1.4796602
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/12/10.1063/1.4796602

Figures

Image of FIG. 1.
FIG. 1.

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.

Image of FIG. 2.
FIG. 2.

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.

Image of FIG. 3.
FIG. 3.

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.

Image of FIG. 4.
FIG. 4.

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.

Image of FIG. 5.
FIG. 5.

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.

Tables

Generic image for table
Table I.

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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/content/aip/journal/jcp/138/12/10.1063/1.4796602
2013-03-28
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electronic and optical properties of graphene and graphitic ZnO nanocomposite structures
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/12/10.1063/1.4796602
10.1063/1.4796602
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