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Analytical potential for atomistic study of hydrogen bonding and diffusion in ZnO

Mohamed ali Lahmer ,  Kamel Guergouri ,  Abdelhamid Chari 

Laboratoire de Physique-chimie des semiconducteurs (LPCS), Université Mentouri Constantine, Constantine 25000, Algeria

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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].


[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).


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Presentation: Poster at E-MRS Fall Meeting 2009, Symposium C, by Abdelhamid Chari
See On-line Journal of E-MRS Fall Meeting 2009

Submitted: 2009-05-11 12:59
Revised:   2009-06-30 11:12