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Tuning the electronic and magnetic properties of carbon-doped ZnO nanosheets: First-principles prediction
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10.1063/1.3688233
/content/aip/journal/jap/111/4/10.1063/1.3688233
http://aip.metastore.ingenta.com/content/aip/journal/jap/111/4/10.1063/1.3688233

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Structure of ZnO NS, the pink (big) ball stands for the Zn atom and the blue (small) one is the O atom. (a) Top view of the configuration. (b) Side view of configuration without relaxed. (c) Side view of configuration after relaxed. (d) The total DOS of ZnO NS. (e) The partial DOS of O and Zn atoms.

Image of FIG. 2.
FIG. 2.

(Color online) (a) Structure employed to define various configurations of C-doped ZnO NS. The positions of oxygen substituted by carbon are denoted by 0-8. (b) The spin-density distribution of only one-C-doped (substituted in 0 position) system in FM state. The pink (big), green (medium), and blue (small) balls represent Zn, C, and O atoms, respectively.

Image of FIG. 3.
FIG. 3.

(Color online) DOS of ZnO NS with single C substitution for O: Total DOS (a); partial DOS for C 2p (b), nearest neighboring Zn 3d (c), second nearest neighboring O 2p (d).

Image of FIG. 4.
FIG. 4.

(Color online) The isosurface plots of spin density (the iso-value is 0.001 e/A3) of two C-doped system are shown in (a) AFM state of configuration I, (b) FM state of configuration V, and (c) FM state of configuration VIII.

Tables

Generic image for table
Table I.

Formation energies (in eV) of Zn15O14C and Zn14O15C under O-rich and Zn-rich growth conditions.

Generic image for table
Table II.

The calculated result for all the configurations of Zn15O13C2 NSs. The relative energy Δε is the total energy of the Zn15O13C2 NSs with respect to the ground state of configurations I (0,1). ΔE is the FM stabilization energy between the AFM and FM states for each configuration. The optimized C-C distance is dC-C. M n is the total magnetic moment.

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/content/aip/journal/jap/111/4/10.1063/1.3688233
2012-02-29
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Tuning the electronic and magnetic properties of carbon-doped ZnO nanosheets: First-principles prediction
http://aip.metastore.ingenta.com/content/aip/journal/jap/111/4/10.1063/1.3688233
10.1063/1.3688233
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