A new analytical potential and a bonding model were developed for O-H bond in ZnO, the model is based on the weekness of O-H bond in ZnO caused by the surrounding Zn-O covalent bond compared to O-H bond in OH molecule. In this model the OH interaction is described by analytical bond order potential (ABOP) developed for OH free molecule where ZnH interaction is described by leannard jones potential since there is no evidence of ZnH bond formation in this material. The OH potential reproduce the structural, energetic and vibrational properties of OH and H₂O molecules in good way. Our model give a binding energy of 1.24 eV for H in BC site and 1.08 eV for AB site which appear to be very close to the hydrogen binding energy observed by N H Nickel in ZnO single crystal[1]. In the other hand, the barrier height for H hop between tow interstitial site is about 0.5 eV which is very close to DFT results[2,3].

References:

[1]- N. H. Nickel, In Zinc Oxide – A Material for Micro- and Optoelectronic Applications, chapter13, 145–155. Edited by N.H. Nickel and E. Terukov. ( Springer2005)

[2]- J. Bang and K. J. Chang, Appl. Phys. Lett 92, 132109 (2008).

[3]- M. G. Wardle, J. P. Goss and P. R. Briddon, Phys . Rev. Lett 96, 205504 (2006).

• Legal notice:
  

  Copyright (c) Pielaszek Research, all rights reserved.
  The above materials, including auxiliary resources, are subject to Publisher's copyright and the Author(s) intellectual rights. Without limiting Author(s) rights under respective Copyright Transfer Agreement, no part of the above documents may be reproduced without the express written permission of Pielaszek Research, the Publisher. Express permission from the Author(s) is required to use the above materials for academic purposes, such as lectures or scientific presentations.
  In every case, proper references including Author(s) name(s) and URL of this webpage: https://science24.com/paper/18398 must be provided.

1. Structural and optical studies of pure and Al-doped ZnO nanopowders
2. Physical properties of pure and Co-doped ZnO nanoparticules
3. Characterization of TiO₂ thin films deposed on Ti and SnO₂ (F) by a dip-coating MF.BENCHARIF, A.CHARI, T.KERBACH, E.TAYAR [email protected] [email protected]
4. Synthesis and XRD/PL studies of pure and Sb₂O₃ doped ZnO nanophases