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Electronic structure and transport properties of sulfur-passivated graphene nanoribbons
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10.1063/1.4768524
/content/aip/journal/jap/112/11/10.1063/1.4768524
http://aip.metastore.ingenta.com/content/aip/journal/jap/112/11/10.1063/1.4768524

Figures

Image of FIG. 1.
FIG. 1.

Optimized geometry of 4-A-S-GNR (a) and 3-Z-S-GNR (b), gray and yellow coloured balls are C and S atoms, respectively.

Image of FIG. 2.
FIG. 2.

Band gap variation of A-S-GNRs of different widths.

Image of FIG. 3.
FIG. 3.

Band structure of -A-S-GNRs of different widths: (a) for  = 4, (b) for , (c) for . Fermi energy is set to zero.

Image of FIG. 4.
FIG. 4.

Electron density distribution of LUMO (blue) and HOMO (red) states of -A-S-GNRs of different width, (a) and (b) for , (c) and (d) for , (e) and (f) for , and 6-A-H-GNR ((g) and (h)). The isosurface value was used as 0.05 .

Image of FIG. 5.
FIG. 5.

Band gap variation of A-Se-GNRs of different widths.

Image of FIG. 6.
FIG. 6.

I-V characteristics and zero bias transmission function as a function of relative Fermi energy for 4-A-S-GNR ((a) and (b)) and 13-A-S-GNR ((c) and (d)).

Image of FIG. 7.
FIG. 7.

Band structure of -Z-S-GNR of different widths: (a) for , (b) for . Fermi energy is set to zero.

Image of FIG. 8.
FIG. 8.

I-V characteristics 5-A-S-GNR using 2B-doped 5-A-S-GNR as metallic leads. The inset figure represents the three different regions for transport calculation along z axis; gray, brown, and yellow balls represent C, B, and S atoms, respectively.

Image of FIG. 9.
FIG. 9.

Transmission function as a function of relative Fermi energy at zero bias (a), 0.6 V (b), and 1.8 V (c). Vertical dotted red lines indicate bias window.

Tables

Generic image for table
Table I.

Optimized lattice constant and free energy of formation of some nanoribbons of different edge symmetry and passivation.

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/content/aip/journal/jap/112/11/10.1063/1.4768524
2012-12-07
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electronic structure and transport properties of sulfur-passivated graphene nanoribbons
http://aip.metastore.ingenta.com/content/aip/journal/jap/112/11/10.1063/1.4768524
10.1063/1.4768524
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