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Semiconducting nature of the oxygen-adsorbed graphene sheet
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Image of FIG. 1.
FIG. 1.

Models for various arrangements of oxygen atoms on the graphene sheet with the coverage of (a) 50% , (b) 25% , (c) 16.7% , and (d) 12.5% . The black dots and gray spheres represent carbon and oxygen atoms, respectively. The dashed lines show the unit cells for the corresponding models.

Image of FIG. 2.
FIG. 2.

Band structures of (a) the simple graphene sheet, (b) the oxygen-adsorbed graphene (16.7%), and (c) the oxygen-adsorbed graphene (50%). The nsets show the BZs for the corresponding systems.

Image of FIG. 3.
FIG. 3.

Optimized lattice constant of (a) the oxygen-adsorbed graphene as a function of and (b) its dependency on added electrons into the system.

Image of FIG. 4.
FIG. 4.

Probability density of (a) the highest occupied state of the valence band for the graphene sheet at the point and (b) that for the oxygen-adsorbed graphene (50%), which are drawn in a plane perpendicular to the graphene sheet (dashed lines in the top view). The black and gray circles show carbon and oxygen atoms, respectively.

Image of FIG. 5.
FIG. 5.

(a) Adsorption energy as a function of . (b) shows a migration potential surface of oxygen atoms on the graphene sheet for the coverages of 16.7%. “(1)” and “(2)” in (b) represent equivalent bridge sites on the graphene sheet. The arrow shows a migration path between the bridge sites schematically. The energy for the most stable site is set to be zero.


Generic image for table
Table I.

Energy gap for the models employed.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Semiconducting nature of the oxygen-adsorbed graphene sheet