Advanced search
1 file | 3.22 MB Add to list

Crystal structure prediction for supersaturated AZO : the case of Zn₃Al₂O₆

(2013) CRYSTENGCOMM. 15(48). p.10440-10444
Author
Organization
Abstract
Increasing the Al concentration in Al-doped ZnO (AZO) is one way of improving the conductivity of this transparent conductive oxide (TCO). Beyond a certain concentration, an unwanted secondary phase develops with a low conductivity. Its stoichiometry is Zn3Al2O6, and its crystal structure has not yet been convincingly determined. By applying unbiased ab initio structure prediction tools, we predict the crystal structure of Zn3Al2O6 to be monoclinic with space group Pm. It can be described as a nanofabric, with one-dimensional Al2O3 wires penetrating a ZnO matrix. This crystal has a formation energy that is lower than any structure proposed before, and is consistent with all available experimental information. Knowledge of the nature of this phase can help to avoid its formation and therefore to engineer AZO crystals with an increased level of Al-doping and associated increased conductivity.
Keywords
AL-DOPED ZNO, ABSORPTION, TRANSPARENT OXIDE SEMICONDUCTORS, ATOMIC LAYER DEPOSITION, AUGMENTED-WAVE METHOD, SOLUBILITY LIMIT, THIN-FILMS, DATABASE, GA

Downloads

  • (...).pdf
    • full text
    • |
    • UGent only
    • |
    • PDF
    • |
    • 3.22 MB

Citation

Please use this url to cite or link to this publication:

MLA
Rijpstra, Kim, Stefaan Cottenier, Michel Waroquier, et al. “Crystal Structure Prediction for Supersaturated AZO : the Case of Zn₃Al₂O₆.” CRYSTENGCOMM 15.48 (2013): 10440–10444. Print.
APA
Rijpstra, K., Cottenier, S., Waroquier, M., & Van Speybroeck, V. (2013). Crystal structure prediction for supersaturated AZO : the case of Zn₃Al₂O₆. CRYSTENGCOMM, 15(48), 10440–10444.
Chicago author-date
Rijpstra, Kim, Stefaan Cottenier, Michel Waroquier, and Veronique Van Speybroeck. 2013. “Crystal Structure Prediction for Supersaturated AZO : the Case of Zn₃Al₂O₆.” Crystengcomm 15 (48): 10440–10444.
Chicago author-date (all authors)
Rijpstra, Kim, Stefaan Cottenier, Michel Waroquier, and Veronique Van Speybroeck. 2013. “Crystal Structure Prediction for Supersaturated AZO : the Case of Zn₃Al₂O₆.” Crystengcomm 15 (48): 10440–10444.
Vancouver
1.
Rijpstra K, Cottenier S, Waroquier M, Van Speybroeck V. Crystal structure prediction for supersaturated AZO : the case of Zn₃Al₂O₆. CRYSTENGCOMM. 2013;15(48):10440–4.
IEEE
[1]
K. Rijpstra, S. Cottenier, M. Waroquier, and V. Van Speybroeck, “Crystal structure prediction for supersaturated AZO : the case of Zn₃Al₂O₆,” CRYSTENGCOMM, vol. 15, no. 48, pp. 10440–10444, 2013.
@article{4227870,
  abstract     = {Increasing the Al concentration in Al-doped ZnO (AZO) is one way of improving the conductivity of this transparent conductive oxide (TCO). Beyond a certain concentration, an unwanted secondary phase develops with a low conductivity. Its stoichiometry is Zn3Al2O6, and its crystal structure has not yet been convincingly determined. By applying unbiased ab initio structure prediction tools, we predict the crystal structure of Zn3Al2O6 to be monoclinic with space group Pm. It can be described as a nanofabric, with one-dimensional Al2O3 wires penetrating a ZnO matrix. This crystal has a formation energy that is lower than any structure proposed before, and is consistent with all available experimental information. Knowledge of the nature of this phase can help to avoid its formation and therefore to engineer AZO crystals with an increased level of Al-doping and associated increased conductivity.},
  author       = {Rijpstra, Kim and Cottenier, Stefaan and Waroquier, Michel and Van Speybroeck, Veronique},
  issn         = {1466-8033},
  journal      = {CRYSTENGCOMM},
  keywords     = {AL-DOPED ZNO,ABSORPTION,TRANSPARENT OXIDE SEMICONDUCTORS,ATOMIC LAYER DEPOSITION,AUGMENTED-WAVE METHOD,SOLUBILITY LIMIT,THIN-FILMS,DATABASE,GA},
  language     = {eng},
  number       = {48},
  pages        = {10440--10444},
  title        = {Crystal structure prediction for supersaturated AZO : the case of Zn₃Al₂O₆},
  url          = {http://dx.doi.org/10.1039/c3ce41009a},
  volume       = {15},
  year         = {2013},
}

Altmetric
View in Altmetric
Web of Science
Times cited: