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Tunable deformation and electronic properties of single-walled ZnO nanotubes under a transverse electric field
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10.1063/1.3699311
/content/aip/journal/jap/111/7/10.1063/1.3699311
http://aip.metastore.ingenta.com/content/aip/journal/jap/111/7/10.1063/1.3699311
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

(a) The sideview of the (6, 6) nanotube, (b) the topview of the (6, 6) nanotube without applying the electric field, (c) the Zn-O bond length of the (6, 6) nanotube under the electric field of 0.01 a.u. (case III). The red atom stands for O, and the gray atom is Zn. The arrow indicates the direction of the external electric field.

Image of FIG. 2.
FIG. 2.

Aspect ratios () of the nanotubes vary with different diameters under different electric field strength (case III). The insets show the structure of the deformed (6, 6) nanotube under the electric field of 0.01a.u.

Image of FIG. 3.
FIG. 3.

The angle change of the hexagon of Zn and O at different sites of (6, 6) nanotube under the electric field of 0.01 a.u. (case III).

Image of FIG. 4.
FIG. 4.

Band structures of the ZnO-NTs: (6,6) tubes under the electric field of (a) 0, (b) 0.005 a.u., (c) 0.01 a.u., (10, 0) tubes under the electric field of (d) 0, (e) 0.005 a.u., (f) 0.01 a.u., respectively. The Fermi level is hinted by the red dot line.

Image of FIG. 5.
FIG. 5.

(a) and (b) are the HOMO and LOMO of freestanding (6,6) ZnO-NT, respectively (case I); (c) and (d) are the HOMO and LOMO of (6,6) ZnO-NT under the electric field of 0.005 a.u. (case III) (isovalue 0.02 e/Å3).

Image of FIG. 6.
FIG. 6.

Energy levels of HOMO and LOMO of (6, 6) nanotube change with the strength of the electric field (case III).

Image of FIG. 7.
FIG. 7.

The bandgaps of ZnO-NTs vary as the function of the electric field strength (case III).

Image of FIG. 8.
FIG. 8.

The bandgaps of (6,6) nanotubes vary as the function of the strength of the external electric field.

Image of FIG. 9.
FIG. 9.

HOMO (a) and LOMO (b) of the electrostrictive deformed (6,6) nanotube (case IV); HOMO (c) and LOMO (d) of the undeformed (6,6) nanotube under the electric field of 0.005 a.u. (case II) (isovalue 0.02 e/Å3). The arrow indicates the direction of the electric field.

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/content/aip/journal/jap/111/7/10.1063/1.3699311
2012-04-04
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Tunable deformation and electronic properties of single-walled ZnO nanotubes under a transverse electric field
http://aip.metastore.ingenta.com/content/aip/journal/jap/111/7/10.1063/1.3699311
10.1063/1.3699311
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