Abstract
We present a first-principles study of water adsorption on a wurtzite GaN (101-0) surface. We studied the structures and energetics of water adsorption, calculated the energy barrier for water dissociation, and analyzed the water-water interactions. The results are very different from water adsorption on ZnO (101-0). Water is found to adsorb dissociatively; the energy barrier for the dissociation is negligible. As a result of substrate strain-mediated interactions and hydrogen bonding, dense island agglomerates are energetically favored at submonolayer water coverage.
| Original language | English |
|---|---|
| Pages (from-to) | 3365-3368 |
| Number of pages | 4 |
| Journal | Journal of Physical Chemistry C |
| Volume | 113 |
| Issue number | 9 |
| DOIs | |
| Publication status | Published - Mar 5 2009 |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Energy(all)
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films
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Shen, X., Allen, P. B., Hybertsen, M. S., & Muckerman, J. T. (2009). Water adsorption on the GaN (101-0) nonpolar surface. Journal of Physical Chemistry C, 113(9), 3365-3368. https://doi.org/10.1021/jp809499d