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Phononic band gap engineering in graphene
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10.1063/1.4763479
/content/aip/journal/jap/112/9/10.1063/1.4763479
http://aip.metastore.ingenta.com/content/aip/journal/jap/112/9/10.1063/1.4763479
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Phonon density of states (PnDOS) obtained from ab initio calculations for the isotope distribution shown in the inset. Inset: The distribution of 12C (gray) and 14C (yellow) carbon atoms in the isotopically defected graphene used in our ab initio calculations.

Image of FIG. 2.
FIG. 2.

PnDOS obtained from molecular dynamics simulations for graphene (solid line). Dash line corresponds to periodically replacing half of the carbon atoms with atomic mass 12 to carbons with atomic mass 14 (as in the inset of Fig. 1). Dotted-dash line corresponds to the case where half of those 14C and 12C atoms, randomly selected, are mutually interchanged with the other carbon isotope (see text).

Image of FIG. 3.
FIG. 3.

PnDOS obtained from MD simulations for graphene layers with periodically arranged holes made by removing single or pairs of carbon rings. Solid, dash, and dotted-dash lines correspond to the initial configurations (a), (b), and (c), respectively, shown in the inset.

Image of FIG. 4.
FIG. 4.

PnDOS obtained from MD simulations for graphene layers with periodically arranged holes made by removing pairs of neighboring carbon atoms. Solid, dash, and dotted-dash lines correspond to the initial configurations (a), (b), and (c), respectively, shown in the inset.

Image of FIG. 5.
FIG. 5.

Ab initio (a) phonon dispersion relation and (b) PnDOS of SiC graphene, where half of the carbon atoms of graphene are periodically replaced with silicon (in the same arrangement as in the inset of Fig. 1.)

Image of FIG. 6.
FIG. 6.

PnDOS obtained from MD simulations of SiC graphene, where half of graphene's carbon atoms are periodically replaced by silicon with the same arrangement as in the inset of Fig. 1 (solid line). Dash, dotted, and dotted-dash lines correspond to the cases where 5%, 25%, and 50%, respectively, of the carbon (silicon) atoms in SiC are randomly interchanged with silicon (carbon).

Image of FIG. 7.
FIG. 7.

Snapshots of the configuration of the atoms after 30000 MD time steps for the cases described in Fig. 6 with 5% [(a) and (b)] and 25% [(c) and (d)] disorder. Views are shown from the top in (a) and (c) and from the side in (b) and (d).

Image of FIG. 8.
FIG. 8.

PnDOS obtained from MD simulations of: (a) SiC graphene and (b) ideal graphene, at temperatures of 300, 600, 900, and 1200 K (black, blue, red, and green lines, respectively). For SiC the periodic arrangement of Si and C atoms, as shown in the inset of Fig. 1, have been used. The inset in (a)shows the temperature dependence of the high energy peak at about 730 cm−1.

Image of FIG. 9.
FIG. 9.

PnDOS (in units of 1/cm−1) obtained from MD simulations for periodic structures made of different composition and arrangement of C and Si atoms. Solid, dash, and dotted lines correspond to the (a), (b), and (c) cases, respectively, shown in the inset. Inset: Configurations where carbon atoms in graphene are substituted with silicon atoms (shown with green color), when 4, 6, and 10 [(a), (b), and (c), respectively] carbon atoms are replaced out of a total of 16 atoms in the supercell.

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/content/aip/journal/jap/112/9/10.1063/1.4763479
2012-11-02
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Phononic band gap engineering in graphene
http://aip.metastore.ingenta.com/content/aip/journal/jap/112/9/10.1063/1.4763479
10.1063/1.4763479
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