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Unexpected positive role of oxygen vacancies in Na-doped ZnO
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Image of FIG. 1.
FIG. 1.

Interaction energies between Na ((a) NaZn and (b) Na i ) and VO in various models. The black line with squarish dots is in neutral charge states and the red line with rounded dots denotes charged states. The insets show the sketch of models with dashed lines indicating the distance between Na and VO.

Image of FIG. 2.
FIG. 2.

Formation energies as a function of Fermi-level position for various models for Zn-rich condition. The zero of Fermi level corresponds to the VBM. Only segments corresponding to the lowest energy charge states are shown. The slope of these segments indicates the charge state. Kinks in the curves indicate transitions between different charge states.

Image of FIG. 3.
FIG. 3.

Formation energies of NaZn and Na i as a function of VO concentration under the Zn-rich (also Na-rich) condition.

Image of FIG. 4.
FIG. 4.

Electronic band structures of ZnO supercells of charged defects Models MV (b), MN (c), MA (d) and (e), and perfect ZnO (a). The dashed line denotes Fermi level. The arrows refer to defect levels.

Image of FIG. 5.
FIG. 5.

Top view SEM images of ZnO NRAs. (a) is ZnO:Na NRAs, the inset is micrograph; (b) is intrinsic ZnO NRAs.

Image of FIG. 6.
FIG. 6.

Room-temperature PL spectra of (a) intrinsic ZnO, (b) as-grown ZnO:Na, and (d) annealed ZnO:Na NRAs.

Image of FIG. 7.
FIG. 7.

High resolution XPS spectrums of different NRAs. (a) Nominally undoped NRAs, (b) as-grown ZnO:Na NRAs, (c) annealed ZnO:Na NRAs, and (d) the area ratio of P i of O 1s peak.


Generic image for table
Table I.

Calculated formation energies (in eV) for native point defects in ZnO under the Zn-rich condition.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Unexpected positive role of oxygen vacancies in Na-doped ZnO