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Journal of Chemical Physics / Volume 135 / Issue 24 / COMMUNICATIONS
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J. Chem. Phys. 135, 241103 (2011); http://dx.doi.org/10.1063/1.3675680 (4 pages)

Communication: The reason why +c ZnO surface is less stable than −c ZnO surface: First-principles calculation

Seitaro Ito1, Tomomi Shimazaki2, Momoji Kubo2, Hideomi Koinuma1, and Masatomo Sumiya1

1National Institute for Materials Science, Tsukuba 305-0044, Japan
2Fracture and Reliability Research Institute, Graduate School of Engineering, Tohoku University, Sendai 980-8579, Japan

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(Received 18 October 2011; accepted 15 December 2011; published online 29 December 2011)

It has been experimentally shown that an O(−c)-polar ZnO surface is more stable than a Zn(+c)-polar surface in H2 ambient. We applied first-principles calculations to investigating the polarity dependence on the stability at the electronic level. The calculations revealed that the −c surface terminated with H atom was stable maintaining a wurtzite structure, whereas the +c surface was unstable due to the change of coordination numbers of Zn at the topmost surface from four (wurtzite) to six (rock salt). This causes the generation of O2 molecules, resulting in instability at the +c surface.

© 2011 American Institute of Physics

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KEYWORDS and PACS

Keywords

ab initio calculations, hydrogen, II-VI semiconductors, MOCVD, semiconductor growth, semiconductor thin films, surface structure, zinc compounds

PACS

  • 68.35.bg

    Semiconductors

  • 68.55.ag

    Semiconductors

  • 81.15.Gh

    Chemical vapor deposition (including plasma-enhanced CVD, MOCVD, ALD, etc.)

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3675680

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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Figures (click on thumbnails to view enlargements)

FIG.1
Energy (Eab) difference of optimized +c and −c ZnO structures from that of +c ZnO model without H atom as a function of hydrogen coverage. The value of Eab was normalized by one H atom adsorption site in order to avoid size dependency. The inset shows cross sectional views of (a) +c and (b) −c ZnO models terminated with 100% H atom coverage.

FIG.1 Download High Resolution Image (.zip file) | Export Figure to PowerPoint

FIG.2
Optimized structure of −c ZnO surface terminated with H atom coverages of (a) 100%, (b) 75%, (c) 50%, (d) 25%, and (e) 0%.

FIG.2 Download High Resolution Image (.zip file) | Export Figure to PowerPoint

FIG.3
Optimized structure of +c ZnO terminated with 100% H atom coverage (a). The structures corresponding to the position indicated by the square in (a) are illustrated for H atom coverages of (b) 75%, (c) 50%, (d) 25%, and (e) 0%.

FIG.3 Download High Resolution Image (.zip file) | Export Figure to PowerPoint

FIG.4
AFM images of (a) +c and (b) −c polar ZnO surfaces after annealing in H2 ambient at various temperatures.

FIG.4 Download High Resolution Image (.zip file) | Export Figure to PowerPoint

Supplemental Files (EPAPS)

Tables

Table I. List of calculated bond lengths, bond populations, and H atom charges of −c ZnO models as a function of H atom coverage. The subscripts a–d correspond to the position of each atom in Fig. 2.

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Table II. List of calculated bond lengths, bond populations, and bond angles of +c ZnO model as a function of H atom coverage. The subscripts a–d correspond to the position of each atom in Fig. 3.

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